5-[amino-[2-[2-[[3-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-5-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]-1,3-thiazol-5-yl]-2-iminoethyl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide

C46H46F6N14O3S — CID 91515604

IUPAC5-[amino-[2-[2-[[3-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-5-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]-1,3-thiazol-5-yl]-2-iminoethyl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide
SMILES[H]/N=C(\CN(N)c1cc(C(=O)Nc2ccc(OC)c(C(F)(F)F)c2)cnc1C)c1cnc(Cc2ncc(C(=O)Nc3cc(C4=CCNCC4)cc(C(F)(F)F)c3)cc2N(N)C/C(=N/[H])c2cnn(C)c2C)s1
InChIInChI=1S/C46H46F6N14O3S/c1-24-38(13-28(18-58-24)43(67)62-31-5-6-40(69-4)34(16-31)46(50,51)52)65(55)23-36(54)41-21-60-42(70-41)17-37-39(66(56)22-35(53)33-20-61-64(3)25(33)2)14-29(19-59-37)44(68)63-32-12-27(26-7-9-57-10-8-26)11-30(15-32)45(47,48)49/h5-7,11-16,18-21,53-54,57H,8-10,17,22-23,55-56H2,1-4H3,(H,62,67)(H,63,68)/b53-35-,54-36+
InChIKeyHOZDQYRRLBTHRI-PLFGJOIXSA-N
MW989.02 g/mol
LogP7.30
Rot. Bonds16

About 5-[amino-[2-[2-[[3-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-5-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]-1,3-thiazol-5-yl]-2-iminoethyl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide

5-[amino-[2-[2-[[3-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-5-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]-1,3-thiazol-5-yl]-2-iminoethyl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide (PubChem CID 91515604) has the molecular formula C46H46F6N14O3S and a molecular weight of 989.02 g/mol. Its IUPAC name is 5-[amino-[2-[2-[[3-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-5-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]-1,3-thiazol-5-yl]-2-iminoethyl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-[amino-[2-[2-[[3-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-5-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]-1,3-thiazol-5-yl]-2-iminoethyl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide
PubChem CID91515604
Molecular FormulaC46H46F6N14O3S
Molecular Weight989.02 g/mol
Exact Mass988.35
IUPAC Name5-[amino-[2-[2-[[3-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-5-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]-1,3-thiazol-5-yl]-2-iminoethyl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide
SMILES[H]/N=C(\CN(N)c1cc(C(=O)Nc2ccc(OC)c(C(F)(F)F)c2)cnc1C)c1cnc(Cc2ncc(C(=O)Nc3cc(C4=CCNCC4)cc(C(F)(F)F)c3)cc2N(N)C/C(=N/[H])c2cnn(C)c2C)s1
InChIInChI=1S/C46H46F6N14O3S/c1-24-38(13-28(18-58-24)43(67)62-31-5-6-40(69-4)34(16-31)46(50,51)52)65(55)23-36(54)41-21-60-42(70-41)17-37-39(66(56)22-35(53)33-20-61-64(3)25(33)2)14-29(19-59-37)44(68)63-32-12-27(26-7-9-57-10-8-26)11-30(15-32)45(47,48)49/h5-7,11-16,18-21,53-54,57H,8-10,17,22-23,55-56H2,1-4H3,(H,62,67)(H,63,68)/b53-35-,54-36+
InChIKeyHOZDQYRRLBTHRI-PLFGJOIXSA-N
XLogP7.30
TPSA242.17 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500989.02
LogP ≤ 57.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[amino-[2-[2-[[3-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-5-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]-1,3-thiazol-5-yl]-2-iminoethyl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide with MolForge

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Related Compounds

N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-[4-(1,3-thiazol-5-yl)triazol-1-yl]pyridine-3-carboxamide
CID 45255309
5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-methoxy-3-(4-methylpentyl)-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide
CID 58563609
4-amino-N-(2,6-difluorophenyl)-5-[2-methoxy-5-(1,3-thiazol-2-yl)phenyl]-1-methylpyrazole-3-carboxamide
CID 77844103
4-amino-N-(3,5-difluoro-4-pyridinyl)-5-[2-methoxy-5-(1,3-thiazol-2-yl)phenyl]-1-methylpyrazole-3-carboxamide
CID 77844161
5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-N-[4-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide
CID 90794127
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
5-[5-[2-[[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-5-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-5-(trifluoromethyl)phenyl]carbamoyl]pyridin-2-yl]methyl]-1,3-thiazol-5-yl]-1,2-dihydrotriazol-3-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide
CID 143962338
6-(Difluoromethyl)-3-[[1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-methylthieno[2,3-b]pyridine-2-carboxamide
CID 19275073
3-[[1-[(2,4-Dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19275074
6-(Difluoromethyl)-3-[[1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 19275083
3-[[1-[(2,4-Dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19275147
3-[[1-[(2,4-Dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19275151

Frequently Asked Questions

What is the IUPAC name of 5-[amino-[2-[2-[[3-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-5-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]-1,3-thiazol-5-yl]-2-iminoethyl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?
The IUPAC name of 5-[amino-[2-[2-[[3-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-5-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]-1,3-thiazol-5-yl]-2-iminoethyl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide (CID 91515604) is 5-[amino-[2-[2-[[3-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-5-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]-1,3-thiazol-5-yl]-2-iminoethyl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide.
What is the SMILES notation for 5-[amino-[2-[2-[[3-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-5-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]-1,3-thiazol-5-yl]-2-iminoethyl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?
The canonical SMILES for 5-[amino-[2-[2-[[3-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-5-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]-1,3-thiazol-5-yl]-2-iminoethyl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide is [H]/N=C(\CN(N)c1cc(C(=O)Nc2ccc(OC)c(C(F)(F)F)c2)cnc1C)c1cnc(Cc2ncc(C(=O)Nc3cc(C4=CCNCC4)cc(C(F)(F)F)c3)cc2N(N)C/C(=N/[H])c2cnn(C)c2C)s1.
What is the InChIKey of 5-[amino-[2-[2-[[3-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-5-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]-1,3-thiazol-5-yl]-2-iminoethyl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?
The InChIKey is HOZDQYRRLBTHRI-PLFGJOIXSA-N. The full InChI is InChI=1S/C46H46F6N14O3S/c1-24-38(13-28(18-58-24)43(67)62-31-5-6-40(69-4)34(16-31)46(50,51)52)65(55)23-36(54)41-21-60-42(70-41)17-37-39(66(56)22-35(53)33-20-61-64(3)25(33)2)14-29(19-59-37)44(68)63-32-12-27(26-7-9-57-10-8-26)11-30(15-32)45(47,48)49/h5-7,11-16,18-21,53-54,57H,8-10,17,22-23,55-56H2,1-4H3,(H,62,67)(H,63,68)/b53-35-,54-36+.
What are the key properties of 5-[amino-[2-[2-[[3-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-5-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]-1,3-thiazol-5-yl]-2-iminoethyl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?
5-[amino-[2-[2-[[3-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-5-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]-1,3-thiazol-5-yl]-2-iminoethyl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide has a molecular weight of 989.02 g/mol, XLogP of 7.30, 16 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[amino-[2-[2-[[3-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-5-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]-1,3-thiazol-5-yl]-2-iminoethyl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 91515604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).