N-[(3R)-1-[4-amino-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-2-methoxy-N-methylpyridine-4-carboxamide

C26H29N7O4S — CID 178063916

IUPACN-[(3R)-1-[4-amino-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-2-methoxy-N-methylpyridine-4-carboxamide
SMILESCOc1cc(C(=O)N(C)[C@@H]2CCCN(c3cc(-c4ccc(S(C)(=O)=O)cc4)n4ncnc(N)c34)C2)ccn1
InChIInChI=1S/C26H29N7O4S/c1-31(26(34)18-10-11-28-23(13-18)37-2)19-5-4-12-32(15-19)22-14-21(33-24(22)25(27)29-16-30-33)17-6-8-20(9-7-17)38(3,35)36/h6-11,13-14,16,19H,4-5,12,15H2,1-3H3,(H2,27,29,30)/t19-/m1/s1
InChIKeyPFPSAKWLXUFPJR-LJQANCHMSA-N
MW535.63 g/mol
LogP2.53
Rot. Bonds6

About N-[(3R)-1-[4-amino-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-2-methoxy-N-methylpyridine-4-carboxamide

N-[(3R)-1-[4-amino-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-2-methoxy-N-methylpyridine-4-carboxamide (PubChem CID 178063916) has the molecular formula C26H29N7O4S and a molecular weight of 535.63 g/mol. Its IUPAC name is N-[(3R)-1-[4-amino-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-2-methoxy-N-methylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-[4-amino-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-2-methoxy-N-methylpyridine-4-carboxamide
PubChem CID178063916
Molecular FormulaC26H29N7O4S
Molecular Weight535.63 g/mol
Exact Mass535.20
IUPAC NameN-[(3R)-1-[4-amino-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-2-methoxy-N-methylpyridine-4-carboxamide
SMILESCOc1cc(C(=O)N(C)[C@@H]2CCCN(c3cc(-c4ccc(S(C)(=O)=O)cc4)n4ncnc(N)c34)C2)ccn1
InChIInChI=1S/C26H29N7O4S/c1-31(26(34)18-10-11-28-23(13-18)37-2)19-5-4-12-32(15-19)22-14-21(33-24(22)25(27)29-16-30-33)17-6-8-20(9-7-17)38(3,35)36/h6-11,13-14,16,19H,4-5,12,15H2,1-3H3,(H2,27,29,30)/t19-/m1/s1
InChIKeyPFPSAKWLXUFPJR-LJQANCHMSA-N
XLogP2.53
TPSA136.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.63
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

5-[(3R)-3-aminopyrrolidin-1-yl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 178063844
5-[(3R)-3-amino-3-methylpiperidin-1-yl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 178063942
N,1-dimethyl-N-[1-(4-methylsulfonylphenyl)piperidin-3-yl]pyrazole-4-carboxamide
CID 175650104
N-[(3R)-1-[4-amino-6-chloro-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]pyridine-4-carboxamide
CID 178063839
N-[(3R)-1-[4-amino-7-(1-methylsulfonyl-2,5-dihydropyrrol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-1,2-thiazole-5-carboxamide
CID 178063820
N-[(3R)-1-[4-amino-7-(2-fluoro-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-3-(hydroxymethyl)-5-methylthiophene-2-carboxamide
CID 178063792
N-[(3R)-1-[4-amino-7-[2-(difluoromethyl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-5-(difluoromethyl)-3-morpholin-4-ylthiophene-2-carboxamide
CID 178063928
4-amino-7-(2-methoxy-4-pyridinyl)-N-[(3R)-piperidin-3-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
CID 71225176
N-[(3R)-1-[4-amino-7-[6-methoxy-5-(methylcarbamoyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-4-[4-(dimethylamino)cyclohexyl]oxy-2-methyl-1,3-thiazole-5-carboxamide
CID 178063961
N-cyclohexyl-N-methyl-2-pyrrolidin-1-ylpyridine-4-carboxamide
CID 84574966
N-[(3R)-1-[4-amino-7-[4-[(5-chloro-2-fluorophenyl)sulfonylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-5-chlorothiophene-2-carboxamide
CID 178063945
4-amino-7-(2-methoxy-4-pyridinyl)-N-(oxan-4-yl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
CID 71225066

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[4-amino-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-2-methoxy-N-methylpyridine-4-carboxamide?
The IUPAC name of N-[(3R)-1-[4-amino-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-2-methoxy-N-methylpyridine-4-carboxamide (CID 178063916) is N-[(3R)-1-[4-amino-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-2-methoxy-N-methylpyridine-4-carboxamide.
What is the SMILES notation for N-[(3R)-1-[4-amino-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-2-methoxy-N-methylpyridine-4-carboxamide?
The canonical SMILES for N-[(3R)-1-[4-amino-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-2-methoxy-N-methylpyridine-4-carboxamide is COc1cc(C(=O)N(C)[C@@H]2CCCN(c3cc(-c4ccc(S(C)(=O)=O)cc4)n4ncnc(N)c34)C2)ccn1.
What is the InChIKey of N-[(3R)-1-[4-amino-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-2-methoxy-N-methylpyridine-4-carboxamide?
The InChIKey is PFPSAKWLXUFPJR-LJQANCHMSA-N. The full InChI is InChI=1S/C26H29N7O4S/c1-31(26(34)18-10-11-28-23(13-18)37-2)19-5-4-12-32(15-19)22-14-21(33-24(22)25(27)29-16-30-33)17-6-8-20(9-7-17)38(3,35)36/h6-11,13-14,16,19H,4-5,12,15H2,1-3H3,(H2,27,29,30)/t19-/m1/s1.
What are the key properties of N-[(3R)-1-[4-amino-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-2-methoxy-N-methylpyridine-4-carboxamide?
N-[(3R)-1-[4-amino-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-2-methoxy-N-methylpyridine-4-carboxamide has a molecular weight of 535.63 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[4-amino-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-2-methoxy-N-methylpyridine-4-carboxamide is sourced from PubChem (CID 178063916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).