2-[[6-(1-cyano-3-hydroxypropyl)-2-pyridinyl]amino]-5-[2-fluoro-4-(2-methoxypropan-2-yl)phenyl]thiophene-3-carboxamide

C24H25FN4O3S — CID 70911846

IUPAC2-[[6-(1-cyano-3-hydroxypropyl)-2-pyridinyl]amino]-5-[2-fluoro-4-(2-methoxypropan-2-yl)phenyl]thiophene-3-carboxamide
SMILESCOC(C)(C)c1ccc(-c2cc(C(N)=O)c(Nc3cccc(C(C#N)CCO)n3)s2)c(F)c1
InChIInChI=1S/C24H25FN4O3S/c1-24(2,32-3)15-7-8-16(18(25)11-15)20-12-17(22(27)31)23(33-20)29-21-6-4-5-19(28-21)14(13-26)9-10-30/h4-8,11-12,14,30H,9-10H2,1-3H3,(H2,27,31)(H,28,29)
InChIKeyBSIPTOJGYYACHV-UHFFFAOYSA-N
MW468.55 g/mol
LogP4.66
Rot. Bonds9

About 2-[[6-(1-cyano-3-hydroxypropyl)-2-pyridinyl]amino]-5-[2-fluoro-4-(2-methoxypropan-2-yl)phenyl]thiophene-3-carboxamide

2-[[6-(1-cyano-3-hydroxypropyl)-2-pyridinyl]amino]-5-[2-fluoro-4-(2-methoxypropan-2-yl)phenyl]thiophene-3-carboxamide (PubChem CID 70911846) has the molecular formula C24H25FN4O3S and a molecular weight of 468.55 g/mol. Its IUPAC name is 2-[[6-(1-cyano-3-hydroxypropyl)-2-pyridinyl]amino]-5-[2-fluoro-4-(2-methoxypropan-2-yl)phenyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[6-(1-cyano-3-hydroxypropyl)-2-pyridinyl]amino]-5-[2-fluoro-4-(2-methoxypropan-2-yl)phenyl]thiophene-3-carboxamide
PubChem CID70911846
Molecular FormulaC24H25FN4O3S
Molecular Weight468.55 g/mol
Exact Mass468.16
IUPAC Name2-[[6-(1-cyano-3-hydroxypropyl)-2-pyridinyl]amino]-5-[2-fluoro-4-(2-methoxypropan-2-yl)phenyl]thiophene-3-carboxamide
SMILESCOC(C)(C)c1ccc(-c2cc(C(N)=O)c(Nc3cccc(C(C#N)CCO)n3)s2)c(F)c1
InChIInChI=1S/C24H25FN4O3S/c1-24(2,32-3)15-7-8-16(18(25)11-15)20-12-17(22(27)31)23(33-20)29-21-6-4-5-19(28-21)14(13-26)9-10-30/h4-8,11-12,14,30H,9-10H2,1-3H3,(H2,27,31)(H,28,29)
InChIKeyBSIPTOJGYYACHV-UHFFFAOYSA-N
XLogP4.66
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-[2-fluoro-4-(2-methoxypropan-2-yl)phenyl]-2-[[2-(hydroxymethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide
CID 70911883
5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]amino]thiophene-3-carboxamide
CID 59525739
5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(hydroxymethyl)-2-pyridinyl]amino]thiophene-3-carboxamide
CID 25123485
methyl 4-[1-[6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]-2-hydroxyethyl]piperazine-1-carboxylate
CID 59525772
6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-N-[(2R)-1-hydroxypropan-2-yl]pyridine-2-carboxamide
CID 59526137
5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[[(2S)-2-hydroxypropyl]amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
CID 59525670
5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(pyridin-3-ylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
CID 70869759
5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-(hydroxymethyl)morpholine-4-carbonyl]-2-pyridinyl]amino]thiophene-3-carboxamide
CID 59525678
2-[[6-[(3,3-difluoroazetidin-1-yl)methyl]-2-pyridinyl]amino]-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide
CID 59526101
6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-N-[(3-methyloxetan-3-yl)methyl]pyridine-2-carboxamide
CID 59526191
2-[[6-[(2,6-dimethylmorpholin-4-yl)methyl]-2-pyridinyl]amino]-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide
CID 59525658
5-[2-fluoro-4-(2-hydroxypropyl)phenyl]-2-[[6-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
CID 68738195

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(1-cyano-3-hydroxypropyl)-2-pyridinyl]amino]-5-[2-fluoro-4-(2-methoxypropan-2-yl)phenyl]thiophene-3-carboxamide?
The IUPAC name of 2-[[6-(1-cyano-3-hydroxypropyl)-2-pyridinyl]amino]-5-[2-fluoro-4-(2-methoxypropan-2-yl)phenyl]thiophene-3-carboxamide (CID 70911846) is 2-[[6-(1-cyano-3-hydroxypropyl)-2-pyridinyl]amino]-5-[2-fluoro-4-(2-methoxypropan-2-yl)phenyl]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[6-(1-cyano-3-hydroxypropyl)-2-pyridinyl]amino]-5-[2-fluoro-4-(2-methoxypropan-2-yl)phenyl]thiophene-3-carboxamide?
The canonical SMILES for 2-[[6-(1-cyano-3-hydroxypropyl)-2-pyridinyl]amino]-5-[2-fluoro-4-(2-methoxypropan-2-yl)phenyl]thiophene-3-carboxamide is COC(C)(C)c1ccc(-c2cc(C(N)=O)c(Nc3cccc(C(C#N)CCO)n3)s2)c(F)c1.
What is the InChIKey of 2-[[6-(1-cyano-3-hydroxypropyl)-2-pyridinyl]amino]-5-[2-fluoro-4-(2-methoxypropan-2-yl)phenyl]thiophene-3-carboxamide?
The InChIKey is BSIPTOJGYYACHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O3S/c1-24(2,32-3)15-7-8-16(18(25)11-15)20-12-17(22(27)31)23(33-20)29-21-6-4-5-19(28-21)14(13-26)9-10-30/h4-8,11-12,14,30H,9-10H2,1-3H3,(H2,27,31)(H,28,29).
What are the key properties of 2-[[6-(1-cyano-3-hydroxypropyl)-2-pyridinyl]amino]-5-[2-fluoro-4-(2-methoxypropan-2-yl)phenyl]thiophene-3-carboxamide?
2-[[6-(1-cyano-3-hydroxypropyl)-2-pyridinyl]amino]-5-[2-fluoro-4-(2-methoxypropan-2-yl)phenyl]thiophene-3-carboxamide has a molecular weight of 468.55 g/mol, XLogP of 4.66, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(1-cyano-3-hydroxypropyl)-2-pyridinyl]amino]-5-[2-fluoro-4-(2-methoxypropan-2-yl)phenyl]thiophene-3-carboxamide is sourced from PubChem (CID 70911846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).