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

C28H31F3N6O3S — CID 91668837

IUPAC2-acetamido-N-[(1S)-1-[4-[1-[2-(3,3-difluoropyrrolidin-1-yl)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(OC3CCN(c4ccnc(N5CCC(F)(F)C5)c4F)C3)cc2)s1
InChIInChI=1S/C28H31F3N6O3S/c1-16(33-26(39)24-17(2)34-27(41-24)35-18(3)38)19-4-6-20(7-5-19)40-21-9-12-36(14-21)22-8-11-32-25(23(22)29)37-13-10-28(30,31)15-37/h4-8,11,16,21H,9-10,12-15H2,1-3H3,(H,33,39)(H,34,35,38)/t16-,21?/m0/s1
InChIKeyMBXRVVDVOJAZJM-BJQOMGFOSA-N
MW588.66 g/mol
LogP4.94
Rot. Bonds8

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

2-acetamido-N-[(1S)-1-[4-[1-[2-(3,3-difluoropyrrolidin-1-yl)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 91668837) has the molecular formula C28H31F3N6O3S and a molecular weight of 588.66 g/mol. Its IUPAC name is 2-acetamido-N-[(1S)-1-[4-[1-[2-(3,3-difluoropyrrolidin-1-yl)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-acetamido-N-[(1S)-1-[4-[1-[2-(3,3-difluoropyrrolidin-1-yl)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID91668837
Molecular FormulaC28H31F3N6O3S
Molecular Weight588.66 g/mol
Exact Mass588.21
IUPAC Name2-acetamido-N-[(1S)-1-[4-[1-[2-(3,3-difluoropyrrolidin-1-yl)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(OC3CCN(c4ccnc(N5CCC(F)(F)C5)c4F)C3)cc2)s1
InChIInChI=1S/C28H31F3N6O3S/c1-16(33-26(39)24-17(2)34-27(41-24)35-18(3)38)19-4-6-20(7-5-19)40-21-9-12-36(14-21)22-8-11-32-25(23(22)29)37-13-10-28(30,31)15-37/h4-8,11,16,21H,9-10,12-15H2,1-3H3,(H,33,39)(H,34,35,38)/t16-,21?/m0/s1
InChIKeyMBXRVVDVOJAZJM-BJQOMGFOSA-N
XLogP4.94
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.66
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[(1S)-1-[4-[1-[2-(3,3-difluoropyrrolidin-1-yl)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-acetamido-N-[(1S)-1-[4-[1-[2-(3,3-difluoropyrrolidin-1-yl)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 91668837) is 2-acetamido-N-[(1S)-1-[4-[1-[2-(3,3-difluoropyrrolidin-1-yl)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-acetamido-N-[(1S)-1-[4-[1-[2-(3,3-difluoropyrrolidin-1-yl)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-acetamido-N-[(1S)-1-[4-[1-[2-(3,3-difluoropyrrolidin-1-yl)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide is CC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(OC3CCN(c4ccnc(N5CCC(F)(F)C5)c4F)C3)cc2)s1.
What is the InChIKey of 2-acetamido-N-[(1S)-1-[4-[1-[2-(3,3-difluoropyrrolidin-1-yl)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is MBXRVVDVOJAZJM-BJQOMGFOSA-N. The full InChI is InChI=1S/C28H31F3N6O3S/c1-16(33-26(39)24-17(2)34-27(41-24)35-18(3)38)19-4-6-20(7-5-19)40-21-9-12-36(14-21)22-8-11-32-25(23(22)29)37-13-10-28(30,31)15-37/h4-8,11,16,21H,9-10,12-15H2,1-3H3,(H,33,39)(H,34,35,38)/t16-,21?/m0/s1.
What are the key properties of 2-acetamido-N-[(1S)-1-[4-[1-[2-(3,3-difluoropyrrolidin-1-yl)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
2-acetamido-N-[(1S)-1-[4-[1-[2-(3,3-difluoropyrrolidin-1-yl)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 588.66 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[(1S)-1-[4-[1-[2-(3,3-difluoropyrrolidin-1-yl)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 91668837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).