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

C25H26F3N5O2S — CID 91668839

IUPACN-[(1S)-1-[4-[1-[2-(3,3-difluoropyrrolidin-1-yl)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide
SMILESC[C@H](NC(=O)c1cncs1)c1ccc(OC2CCN(c3ccnc(N4CCC(F)(F)C4)c3F)C2)cc1
InChIInChI=1S/C25H26F3N5O2S/c1-16(31-24(34)21-12-29-15-36-21)17-2-4-18(5-3-17)35-19-7-10-32(13-19)20-6-9-30-23(22(20)26)33-11-8-25(27,28)14-33/h2-6,9,12,15-16,19H,7-8,10-11,13-14H2,1H3,(H,31,34)/t16-,19?/m0/s1
InChIKeyCESDPKYLHTYFGK-UCFFOFKASA-N
MW517.58 g/mol
LogP4.67
Rot. Bonds7

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

N-[(1S)-1-[4-[1-[2-(3,3-difluoropyrrolidin-1-yl)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 91668839) has the molecular formula C25H26F3N5O2S and a molecular weight of 517.58 g/mol. Its IUPAC name is N-[(1S)-1-[4-[1-[2-(3,3-difluoropyrrolidin-1-yl)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[1-[2-(3,3-difluoropyrrolidin-1-yl)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide
PubChem CID91668839
Molecular FormulaC25H26F3N5O2S
Molecular Weight517.58 g/mol
Exact Mass517.18
IUPAC NameN-[(1S)-1-[4-[1-[2-(3,3-difluoropyrrolidin-1-yl)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide
SMILESC[C@H](NC(=O)c1cncs1)c1ccc(OC2CCN(c3ccnc(N4CCC(F)(F)C4)c3F)C2)cc1
InChIInChI=1S/C25H26F3N5O2S/c1-16(31-24(34)21-12-29-15-36-21)17-2-4-18(5-3-17)35-19-7-10-32(13-19)20-6-9-30-23(22(20)26)33-11-8-25(27,28)14-33/h2-6,9,12,15-16,19H,7-8,10-11,13-14H2,1H3,(H,31,34)/t16-,19?/m0/s1
InChIKeyCESDPKYLHTYFGK-UCFFOFKASA-N
XLogP4.67
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.58
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[1-[2-(3,3-difluoropyrrolidin-1-yl)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(1S)-1-[4-[1-[2-(3,3-difluoropyrrolidin-1-yl)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide (CID 91668839) is N-[(1S)-1-[4-[1-[2-(3,3-difluoropyrrolidin-1-yl)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-[1-[2-(3,3-difluoropyrrolidin-1-yl)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-[1-[2-(3,3-difluoropyrrolidin-1-yl)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide is C[C@H](NC(=O)c1cncs1)c1ccc(OC2CCN(c3ccnc(N4CCC(F)(F)C4)c3F)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[1-[2-(3,3-difluoropyrrolidin-1-yl)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide?
The InChIKey is CESDPKYLHTYFGK-UCFFOFKASA-N. The full InChI is InChI=1S/C25H26F3N5O2S/c1-16(31-24(34)21-12-29-15-36-21)17-2-4-18(5-3-17)35-19-7-10-32(13-19)20-6-9-30-23(22(20)26)33-11-8-25(27,28)14-33/h2-6,9,12,15-16,19H,7-8,10-11,13-14H2,1H3,(H,31,34)/t16-,19?/m0/s1.
What are the key properties of N-[(1S)-1-[4-[1-[2-(3,3-difluoropyrrolidin-1-yl)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide?
N-[(1S)-1-[4-[1-[2-(3,3-difluoropyrrolidin-1-yl)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 517.58 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[1-[2-(3,3-difluoropyrrolidin-1-yl)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 91668839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).