N-[(1S)-1-[4-[(3R)-1-[2-(2,2-difluoroethylamino)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide

C27H31F3N6O3S — CID 91668712

IUPACN-[(1S)-1-[4-[(3R)-1-[2-(2,2-difluoroethylamino)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide
SMILESCCC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(O[C@@H]3CCN(c4ccnc(NCC(F)F)c4F)C3)cc2)s1
InChIInChI=1S/C27H31F3N6O3S/c1-4-22(37)35-27-34-16(3)24(40-27)26(38)33-15(2)17-5-7-18(8-6-17)39-19-10-12-36(14-19)20-9-11-31-25(23(20)30)32-13-21(28)29/h5-9,11,15,19,21H,4,10,12-14H2,1-3H3,(H,31,32)(H,33,38)(H,34,35,37)/t15-,19+/m0/s1
InChIKeySHNFSIITNDJAJH-HNAYVOBHSA-N
MW576.65 g/mol
LogP5.16
Rot. Bonds11

About N-[(1S)-1-[4-[(3R)-1-[2-(2,2-difluoroethylamino)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide

N-[(1S)-1-[4-[(3R)-1-[2-(2,2-difluoroethylamino)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide (PubChem CID 91668712) has the molecular formula C27H31F3N6O3S and a molecular weight of 576.65 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[2-(2,2-difluoroethylamino)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-[2-(2,2-difluoroethylamino)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide
PubChem CID91668712
Molecular FormulaC27H31F3N6O3S
Molecular Weight576.65 g/mol
Exact Mass576.21
IUPAC NameN-[(1S)-1-[4-[(3R)-1-[2-(2,2-difluoroethylamino)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide
SMILESCCC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(O[C@@H]3CCN(c4ccnc(NCC(F)F)c4F)C3)cc2)s1
InChIInChI=1S/C27H31F3N6O3S/c1-4-22(37)35-27-34-16(3)24(40-27)26(38)33-15(2)17-5-7-18(8-6-17)39-19-10-12-36(14-19)20-9-11-31-25(23(20)30)32-13-21(28)29/h5-9,11,15,19,21H,4,10,12-14H2,1-3H3,(H,31,32)(H,33,38)(H,34,35,37)/t15-,19+/m0/s1
InChIKeySHNFSIITNDJAJH-HNAYVOBHSA-N
XLogP5.16
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.65
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-[2-(2,2-difluoroethylamino)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[2-(2,2-difluoroethylamino)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide (CID 91668712) is N-[(1S)-1-[4-[(3R)-1-[2-(2,2-difluoroethylamino)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[2-(2,2-difluoroethylamino)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[2-(2,2-difluoroethylamino)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide is CCC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(O[C@@H]3CCN(c4ccnc(NCC(F)F)c4F)C3)cc2)s1.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-[2-(2,2-difluoroethylamino)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide?
The InChIKey is SHNFSIITNDJAJH-HNAYVOBHSA-N. The full InChI is InChI=1S/C27H31F3N6O3S/c1-4-22(37)35-27-34-16(3)24(40-27)26(38)33-15(2)17-5-7-18(8-6-17)39-19-10-12-36(14-19)20-9-11-31-25(23(20)30)32-13-21(28)29/h5-9,11,15,19,21H,4,10,12-14H2,1-3H3,(H,31,32)(H,33,38)(H,34,35,37)/t15-,19+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-[2-(2,2-difluoroethylamino)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide?
N-[(1S)-1-[4-[(3R)-1-[2-(2,2-difluoroethylamino)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide has a molecular weight of 576.65 g/mol, XLogP of 5.16, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(3R)-1-[2-(2,2-difluoroethylamino)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 91668712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).