5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[[(2S)-2-hydroxypropyl]amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide

C23H27FN4O3S — CID 59525670

IUPAC5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[[(2S)-2-hydroxypropyl]amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESC[C@H](O)CNCc1cccc(Nc2sc(-c3ccc(C(C)(C)O)cc3F)cc2C(N)=O)n1
InChIInChI=1S/C23H27FN4O3S/c1-13(29)11-26-12-15-5-4-6-20(27-15)28-22-17(21(25)30)10-19(32-22)16-8-7-14(9-18(16)24)23(2,3)31/h4-10,13,26,29,31H,11-12H2,1-3H3,(H2,25,30)(H,27,28)/t13-/m0/s1
InChIKeyAVGWKHOVAYTNGW-ZDUSSCGKSA-N
MW458.56 g/mol
LogP3.49
Rot. Bonds9

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

5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[[(2S)-2-hydroxypropyl]amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide (PubChem CID 59525670) has the molecular formula C23H27FN4O3S and a molecular weight of 458.56 g/mol. Its IUPAC name is 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[[(2S)-2-hydroxypropyl]amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[[(2S)-2-hydroxypropyl]amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
PubChem CID59525670
Molecular FormulaC23H27FN4O3S
Molecular Weight458.56 g/mol
Exact Mass458.18
IUPAC Name5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[[(2S)-2-hydroxypropyl]amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESC[C@H](O)CNCc1cccc(Nc2sc(-c3ccc(C(C)(C)O)cc3F)cc2C(N)=O)n1
InChIInChI=1S/C23H27FN4O3S/c1-13(29)11-26-12-15-5-4-6-20(27-15)28-22-17(21(25)30)10-19(32-22)16-8-7-14(9-18(16)24)23(2,3)31/h4-10,13,26,29,31H,11-12H2,1-3H3,(H2,25,30)(H,27,28)/t13-/m0/s1
InChIKeyAVGWKHOVAYTNGW-ZDUSSCGKSA-N
XLogP3.49
TPSA120.50 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(hydroxymethyl)-2-pyridinyl]amino]thiophene-3-carboxamide
CID 25123485
5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(pyridin-3-ylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
CID 70869759
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
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-hydroxypropyl)phenyl]-2-[[6-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
CID 68738195
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
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-hydroxy-2-methylpropyl)sulfonylmethyl]-2-pyridinyl]amino]thiophene-3-carboxamide
CID 68736785
5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(4R)-4-oxaldehydoylazepan-1-yl]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
CID 89223157
2-[[6-(ethoxymethyl)-2-pyridinyl]amino]-5-[2-fluoro-4-(2-hydroxypropyl)phenyl]thiophene-3-carboxamide
CID 68736644
N-[[6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]methyl]pyrimidine-2-carboxamide
CID 70869781
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

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[[(2S)-2-hydroxypropyl]amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The IUPAC name of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[[(2S)-2-hydroxypropyl]amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide (CID 59525670) is 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[[(2S)-2-hydroxypropyl]amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[[(2S)-2-hydroxypropyl]amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[[(2S)-2-hydroxypropyl]amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide is C[C@H](O)CNCc1cccc(Nc2sc(-c3ccc(C(C)(C)O)cc3F)cc2C(N)=O)n1.
What is the InChIKey of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[[(2S)-2-hydroxypropyl]amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The InChIKey is AVGWKHOVAYTNGW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H27FN4O3S/c1-13(29)11-26-12-15-5-4-6-20(27-15)28-22-17(21(25)30)10-19(32-22)16-8-7-14(9-18(16)24)23(2,3)31/h4-10,13,26,29,31H,11-12H2,1-3H3,(H2,25,30)(H,27,28)/t13-/m0/s1.
What are the key properties of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[[(2S)-2-hydroxypropyl]amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[[(2S)-2-hydroxypropyl]amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide has a molecular weight of 458.56 g/mol, XLogP of 3.49, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[[(2S)-2-hydroxypropyl]amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 59525670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).