5-[4-[2-[[5-[[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-2-pyridinyl]methyl]pyrimidin-5-yl]triazol-1-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide

C49H48F6N16O3 — CID 143962201

IUPAC5-[4-[2-[[5-[[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-2-pyridinyl]methyl]pyrimidin-5-yl]triazol-1-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide
SMILESCOc1ccc(NC(=O)c2cnc(C)c(-n3cc(-c4cnc(Cc5ncc(C(=O)Nc6cc(N7CC[C@H](N(C)C)C7)c(C)c(C(F)(F)F)c6)cc5N5C=C(c6cnn(C)c6C)NN5)nc4)nn3)c2)cc1C(F)(F)F
InChIInChI=1S/C49H48F6N16O3/c1-26-36(48(50,51)52)15-33(16-41(26)69-11-10-34(23-69)67(4)5)62-47(73)30-13-43(71-25-40(64-66-71)35-22-60-68(6)28(35)3)38(57-19-30)17-45-58-20-31(21-59-45)39-24-70(65-63-39)42-12-29(18-56-27(42)2)46(72)61-32-8-9-44(74-7)37(14-32)49(53,54)55/h8-9,12-16,18-22,24-25,34,64,66H,10-11,17,23H2,1-7H3,(H,61,72)(H,62,73)/t34-/m0/s1
InChIKeyMJZMLYOBLYHAEZ-UMSFTDKQSA-N
MW1023.02 g/mol
LogP7.28
Rot. Bonds13

About 5-[4-[2-[[5-[[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-2-pyridinyl]methyl]pyrimidin-5-yl]triazol-1-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide

5-[4-[2-[[5-[[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-2-pyridinyl]methyl]pyrimidin-5-yl]triazol-1-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide (PubChem CID 143962201) has the molecular formula C49H48F6N16O3 and a molecular weight of 1023.02 g/mol. Its IUPAC name is 5-[4-[2-[[5-[[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-2-pyridinyl]methyl]pyrimidin-5-yl]triazol-1-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-[4-[2-[[5-[[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-2-pyridinyl]methyl]pyrimidin-5-yl]triazol-1-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide
PubChem CID143962201
Molecular FormulaC49H48F6N16O3
Molecular Weight1023.02 g/mol
Exact Mass1022.40
IUPAC Name5-[4-[2-[[5-[[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-2-pyridinyl]methyl]pyrimidin-5-yl]triazol-1-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide
SMILESCOc1ccc(NC(=O)c2cnc(C)c(-n3cc(-c4cnc(Cc5ncc(C(=O)Nc6cc(N7CC[C@H](N(C)C)C7)c(C)c(C(F)(F)F)c6)cc5N5C=C(c6cnn(C)c6C)NN5)nc4)nn3)c2)cc1C(F)(F)F
InChIInChI=1S/C49H48F6N16O3/c1-26-36(48(50,51)52)15-33(16-41(26)69-11-10-34(23-69)67(4)5)62-47(73)30-13-43(71-25-40(64-66-71)35-22-60-68(6)28(35)3)38(57-19-30)17-45-58-20-31(21-59-45)39-24-70(65-63-39)42-12-29(18-56-27(42)2)46(72)61-32-8-9-44(74-7)37(14-32)49(53,54)55/h8-9,12-16,18-22,24-25,34,64,66H,10-11,17,23H2,1-7H3,(H,61,72)(H,62,73)/t34-/m0/s1
InChIKeyMJZMLYOBLYHAEZ-UMSFTDKQSA-N
XLogP7.28
TPSA201.30 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001023.02
LogP ≤ 57.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze 5-[4-[2-[[5-[[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-2-pyridinyl]methyl]pyrimidin-5-yl]triazol-1-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-[4-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]butanoylamino]pyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
CID 156013785
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-[4-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]triazol-4-yl]butanoylamino]pyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
CID 156020760
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
CID 171342056
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
CID 171343814
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
CID 171346871
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
CID 171348295
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]butanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
CID 171351040
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
CID 171357444
5-[amino-[2-[2-[[3-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-5-[[3-[3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]pyrimidin-5-yl]-2-iminoethyl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide
CID 90725051
5-[5-[1-[2-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-5-[[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]pyridin-2-yl]ethyl]-5-methylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide
CID 143962270
N-(5-fluoro-3-pyridinyl)-2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;6-[(E)-hydrazinylmethylideneamino]-N-[5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxamide;propane
CID 144734862
[5-methyl-2-(1-methylpyrazol-4-yl)phenyl]-[(2E)-3-[2-[1-[4-methyl-2-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)pyridin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]triazol-4-yl]ethyl]-2-[[5-(trifluoromethyl)pyridin-2-yl]oxymethylidene]piperidin-1-yl]methanone
CID 144902901

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[[5-[[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-2-pyridinyl]methyl]pyrimidin-5-yl]triazol-1-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?
The IUPAC name of 5-[4-[2-[[5-[[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-2-pyridinyl]methyl]pyrimidin-5-yl]triazol-1-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide (CID 143962201) is 5-[4-[2-[[5-[[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-2-pyridinyl]methyl]pyrimidin-5-yl]triazol-1-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide.
What is the SMILES notation for 5-[4-[2-[[5-[[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-2-pyridinyl]methyl]pyrimidin-5-yl]triazol-1-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?
The canonical SMILES for 5-[4-[2-[[5-[[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-2-pyridinyl]methyl]pyrimidin-5-yl]triazol-1-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide is COc1ccc(NC(=O)c2cnc(C)c(-n3cc(-c4cnc(Cc5ncc(C(=O)Nc6cc(N7CC[C@H](N(C)C)C7)c(C)c(C(F)(F)F)c6)cc5N5C=C(c6cnn(C)c6C)NN5)nc4)nn3)c2)cc1C(F)(F)F.
What is the InChIKey of 5-[4-[2-[[5-[[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-2-pyridinyl]methyl]pyrimidin-5-yl]triazol-1-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?
The InChIKey is MJZMLYOBLYHAEZ-UMSFTDKQSA-N. The full InChI is InChI=1S/C49H48F6N16O3/c1-26-36(48(50,51)52)15-33(16-41(26)69-11-10-34(23-69)67(4)5)62-47(73)30-13-43(71-25-40(64-66-71)35-22-60-68(6)28(35)3)38(57-19-30)17-45-58-20-31(21-59-45)39-24-70(65-63-39)42-12-29(18-56-27(42)2)46(72)61-32-8-9-44(74-7)37(14-32)49(53,54)55/h8-9,12-16,18-22,24-25,34,64,66H,10-11,17,23H2,1-7H3,(H,61,72)(H,62,73)/t34-/m0/s1.
What are the key properties of 5-[4-[2-[[5-[[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-2-pyridinyl]methyl]pyrimidin-5-yl]triazol-1-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?
5-[4-[2-[[5-[[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-2-pyridinyl]methyl]pyrimidin-5-yl]triazol-1-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide has a molecular weight of 1023.02 g/mol, XLogP of 7.28, 13 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[[5-[[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-2-pyridinyl]methyl]pyrimidin-5-yl]triazol-1-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 143962201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).