2-[[6-[[4-(aminomethyl)triazol-1-yl]methyl]-2-pyridinyl]amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide

C23H23F2N7O2S — CID 59525636

IUPAC2-[[6-[[4-(aminomethyl)triazol-1-yl]methyl]-2-pyridinyl]amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide
SMILESCC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3cccc(Cn4cc(CN)nn4)n3)s2)c(F)c1
InChIInChI=1S/C23H23F2N7O2S/c1-23(2,34)12-6-16(24)20(17(25)7-12)18-8-15(21(27)33)22(35-18)29-19-5-3-4-13(28-19)10-32-11-14(9-26)30-31-32/h3-8,11,34H,9-10,26H2,1-2H3,(H2,27,33)(H,28,29)
InChIKeyVAOXUOKMZFIDNV-UHFFFAOYSA-N
MW499.55 g/mol
LogP3.26
Rot. Bonds8

About 2-[[6-[[4-(aminomethyl)triazol-1-yl]methyl]-2-pyridinyl]amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide

2-[[6-[[4-(aminomethyl)triazol-1-yl]methyl]-2-pyridinyl]amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide (PubChem CID 59525636) has the molecular formula C23H23F2N7O2S and a molecular weight of 499.55 g/mol. Its IUPAC name is 2-[[6-[[4-(aminomethyl)triazol-1-yl]methyl]-2-pyridinyl]amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[6-[[4-(aminomethyl)triazol-1-yl]methyl]-2-pyridinyl]amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide
PubChem CID59525636
Molecular FormulaC23H23F2N7O2S
Molecular Weight499.55 g/mol
Exact Mass499.16
IUPAC Name2-[[6-[[4-(aminomethyl)triazol-1-yl]methyl]-2-pyridinyl]amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide
SMILESCC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3cccc(Cn4cc(CN)nn4)n3)s2)c(F)c1
InChIInChI=1S/C23H23F2N7O2S/c1-23(2,34)12-6-16(24)20(17(25)7-12)18-8-15(21(27)33)22(35-18)29-19-5-3-4-13(28-19)10-32-11-14(9-26)30-31-32/h3-8,11,34H,9-10,26H2,1-2H3,(H2,27,33)(H,28,29)
InChIKeyVAOXUOKMZFIDNV-UHFFFAOYSA-N
XLogP3.26
TPSA144.97 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

N-[(1R,2R)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]-5-(3-pyridyl)thiophene-2-carboxamide
CID 5481920
5-[2,6-Difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-phenyl-2-pyridinyl)amino]thiophene-3-carboxamide
CID 25123166
5-[2,6-Difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]thiophene-3-carboxamide
CID 25123484
5-[2,6-Difluoro-4-(1-hydroxy-1-methylethyl)phenyl]-2-[(6-{[(2-hydroxy-1,2-dimethylpropyl)amino]methyl}pyridin-2-yl)amino]thiophene-3-carboxamide
CID 25123488
5-[2,6-Difluoro-4-(1-hydroxy-1-methylethyl)phenyl]-2-[(6-{[(3S)-3-methylmorpholin-4-yl]methyl}pyridin-2-yl)amino]thiophene-3-carboxamide
CID 25123815
5-[2-Fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1,1,4-trihydroxythiolan-3-yl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
CID 25125833
5-[2-Fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(pyrrolidin-3-ylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
CID 25125834
5-[2-Fluoro-4-(1-hydroxy-1-methylethyl)phenyl]-2-{[6-({[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)pyridin-2-yl]amino}thiophene-3-carboxamide
CID 25126163
5-[2,6-Difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(1,3-thiazol-2-ylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
CID 25126164
5-[2,6-Difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(morpholin-4-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide
CID 25126165
5-[2,6-Difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(3,5-dimethyl-1,2-oxazol-4-yl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
CID 25126499
5-[2,6-Difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1-methylpyrazol-3-yl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
CID 25126500

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[4-(aminomethyl)triazol-1-yl]methyl]-2-pyridinyl]amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide?
The IUPAC name of 2-[[6-[[4-(aminomethyl)triazol-1-yl]methyl]-2-pyridinyl]amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide (CID 59525636) is 2-[[6-[[4-(aminomethyl)triazol-1-yl]methyl]-2-pyridinyl]amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[6-[[4-(aminomethyl)triazol-1-yl]methyl]-2-pyridinyl]amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide?
The canonical SMILES for 2-[[6-[[4-(aminomethyl)triazol-1-yl]methyl]-2-pyridinyl]amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide is CC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3cccc(Cn4cc(CN)nn4)n3)s2)c(F)c1.
What is the InChIKey of 2-[[6-[[4-(aminomethyl)triazol-1-yl]methyl]-2-pyridinyl]amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide?
The InChIKey is VAOXUOKMZFIDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N7O2S/c1-23(2,34)12-6-16(24)20(17(25)7-12)18-8-15(21(27)33)22(35-18)29-19-5-3-4-13(28-19)10-32-11-14(9-26)30-31-32/h3-8,11,34H,9-10,26H2,1-2H3,(H2,27,33)(H,28,29).
What are the key properties of 2-[[6-[[4-(aminomethyl)triazol-1-yl]methyl]-2-pyridinyl]amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide?
2-[[6-[[4-(aminomethyl)triazol-1-yl]methyl]-2-pyridinyl]amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide has a molecular weight of 499.55 g/mol, XLogP of 3.26, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[4-(aminomethyl)triazol-1-yl]methyl]-2-pyridinyl]amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide is sourced from PubChem (CID 59525636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).