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

C28H31F2N5O4S — CID 91668722

IUPAC2-acetamido-N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-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(c4ccc(OCC5CC5(F)F)cn4)C3)cc2)s1
InChIInChI=1S/C28H31F2N5O4S/c1-16(32-26(37)25-17(2)33-27(40-25)34-18(3)36)19-4-6-21(7-5-19)39-23-10-11-35(14-23)24-9-8-22(13-31-24)38-15-20-12-28(20,29)30/h4-9,13,16,20,23H,10-12,14-15H2,1-3H3,(H,32,37)(H,33,34,36)/t16-,20?,23?/m0/s1
InChIKeyGHQRIPCDNOPNCH-LIEIEOFGSA-N
MW571.65 g/mol
LogP4.99
Rot. Bonds10

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

2-acetamido-N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 91668722) has the molecular formula C28H31F2N5O4S and a molecular weight of 571.65 g/mol. Its IUPAC name is 2-acetamido-N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-acetamido-N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID91668722
Molecular FormulaC28H31F2N5O4S
Molecular Weight571.65 g/mol
Exact Mass571.21
IUPAC Name2-acetamido-N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-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(c4ccc(OCC5CC5(F)F)cn4)C3)cc2)s1
InChIInChI=1S/C28H31F2N5O4S/c1-16(32-26(37)25-17(2)33-27(40-25)34-18(3)36)19-4-6-21(7-5-19)39-23-10-11-35(14-23)24-9-8-22(13-31-24)38-15-20-12-28(20,29)30/h4-9,13,16,20,23H,10-12,14-15H2,1-3H3,(H,32,37)(H,33,34,36)/t16-,20?,23?/m0/s1
InChIKeyGHQRIPCDNOPNCH-LIEIEOFGSA-N
XLogP4.99
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.65
LogP ≤ 54.99
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-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-acetamido-N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 91668722) is 2-acetamido-N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-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-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-acetamido-N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-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(c4ccc(OCC5CC5(F)F)cn4)C3)cc2)s1.
What is the InChIKey of 2-acetamido-N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is GHQRIPCDNOPNCH-LIEIEOFGSA-N. The full InChI is InChI=1S/C28H31F2N5O4S/c1-16(32-26(37)25-17(2)33-27(40-25)34-18(3)36)19-4-6-21(7-5-19)39-23-10-11-35(14-23)24-9-8-22(13-31-24)38-15-20-12-28(20,29)30/h4-9,13,16,20,23H,10-12,14-15H2,1-3H3,(H,32,37)(H,33,34,36)/t16-,20?,23?/m0/s1.
What are the key properties of 2-acetamido-N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
2-acetamido-N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 571.65 g/mol, XLogP of 4.99, 10 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-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 91668722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).