5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1-methylpyrazol-3-yl)methylamino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide

C25H27FN6O2S — CID 25126826

IUPAC5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1-methylpyrazol-3-yl)methylamino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCn1ccc(CNCc2cccc(Nc3sc(-c4ccc(C(C)(C)O)cc4F)cc3C(N)=O)n2)n1
InChIInChI=1S/C25H27FN6O2S/c1-25(2,34)15-7-8-18(20(26)11-15)21-12-19(23(27)33)24(35-21)30-22-6-4-5-16(29-22)13-28-14-17-9-10-32(3)31-17/h4-12,28,34H,13-14H2,1-3H3,(H2,27,33)(H,29,30)
InChIKeyXRKSLEKHSBDOMU-UHFFFAOYSA-N
MW494.60 g/mol
LogP4.04
Rot. Bonds9

About 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1-methylpyrazol-3-yl)methylamino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide

5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1-methylpyrazol-3-yl)methylamino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide (PubChem CID 25126826) has the molecular formula C25H27FN6O2S and a molecular weight of 494.60 g/mol. Its IUPAC name is 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1-methylpyrazol-3-yl)methylamino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1-methylpyrazol-3-yl)methylamino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
PubChem CID25126826
Molecular FormulaC25H27FN6O2S
Molecular Weight494.60 g/mol
Exact Mass494.19
IUPAC Name5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1-methylpyrazol-3-yl)methylamino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCn1ccc(CNCc2cccc(Nc3sc(-c4ccc(C(C)(C)O)cc4F)cc3C(N)=O)n2)n1
InChIInChI=1S/C25H27FN6O2S/c1-25(2,34)15-7-8-18(20(26)11-15)21-12-19(23(27)33)24(35-21)30-22-6-4-5-16(29-22)13-28-14-17-9-10-32(3)31-17/h4-12,28,34H,13-14H2,1-3H3,(H2,27,33)(H,29,30)
InChIKeyXRKSLEKHSBDOMU-UHFFFAOYSA-N
XLogP4.04
TPSA118.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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-Fluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[[(5-methyl-1,3,4-oxadiazol-2-yl)methylamino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
CID 25125832
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-[[(1-methylpyrazol-3-yl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
CID 25126500
2-[(6-Cyano-2-pyridinyl)amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide
CID 25128118
5-[2,6-Difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(5-methylsulfonyl-2-pyridinyl)amino]thiophene-3-carboxamide
CID 25128122

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1-methylpyrazol-3-yl)methylamino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The IUPAC name of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1-methylpyrazol-3-yl)methylamino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide (CID 25126826) is 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1-methylpyrazol-3-yl)methylamino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1-methylpyrazol-3-yl)methylamino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1-methylpyrazol-3-yl)methylamino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide is Cn1ccc(CNCc2cccc(Nc3sc(-c4ccc(C(C)(C)O)cc4F)cc3C(N)=O)n2)n1.
What is the InChIKey of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1-methylpyrazol-3-yl)methylamino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The InChIKey is XRKSLEKHSBDOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O2S/c1-25(2,34)15-7-8-18(20(26)11-15)21-12-19(23(27)33)24(35-21)30-22-6-4-5-16(29-22)13-28-14-17-9-10-32(3)31-17/h4-12,28,34H,13-14H2,1-3H3,(H2,27,33)(H,29,30).
What are the key properties of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1-methylpyrazol-3-yl)methylamino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1-methylpyrazol-3-yl)methylamino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide has a molecular weight of 494.60 g/mol, XLogP of 4.04, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1-methylpyrazol-3-yl)methylamino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 25126826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).