N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-[(2-methoxyacetyl)amino]-4-methyl-1,3-thiazole-5-carboxamide

C27H31F2N5O5S — CID 91668810

About N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-[(2-methoxyacetyl)amino]-4-methyl-1,3-thiazole-5-carboxamide

N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-[(2-methoxyacetyl)amino]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 91668810) has the molecular formula C27H31F2N5O5S and a molecular weight of 575.64 g/mol. Its IUPAC name is N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-[(2-methoxyacetyl)amino]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-[(2-methoxyacetyl)amino]-4-methyl-1,3-thiazole-5-carboxamide
• PubChem CID: 91668810
• Molecular Formula: C27H31F2N5O5S
• Molecular Weight: 575.64 g/mol
• Exact Mass: 575.20
• IUPAC Name: N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-[(2-methoxyacetyl)amino]-4-methyl-1,3-thiazole-5-carboxamide
• SMILES: COCC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(OC3CCN(c4ccnc(OCC(F)F)c4)C3)cc2)s1
• InChI: InChI=1S/C27H31F2N5O5S/c1-16(31-26(36)25-17(2)32-27(40-25)33-23(35)15-37-3)18-4-6-20(7-5-18)39-21-9-11-34(13-21)19-8-10-30-24(12-19)38-14-22(28)29/h4-8,10,12,16,21-22H,9,11,13-15H2,1-3H3,(H,31,36)(H,32,33,35)/t16-,21?/m0/s1
• InChIKey: YRTNTBJSQZSLOT-BJQOMGFOSA-N
• XLogP: 4.22
• TPSA: 114.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.64
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-[(2-methoxyacetyl)amino]-4-methyl-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-[(2-methoxyacetyl)amino]-4-methyl-1,3-thiazole-5-carboxamide (CID 91668810) is N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-[(2-methoxyacetyl)amino]-4-methyl-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-[(2-methoxyacetyl)amino]-4-methyl-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-[(2-methoxyacetyl)amino]-4-methyl-1,3-thiazole-5-carboxamide is COCC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(OC3CCN(c4ccnc(OCC(F)F)c4)C3)cc2)s1.

What is the InChIKey of N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-[(2-methoxyacetyl)amino]-4-methyl-1,3-thiazole-5-carboxamide?

The InChIKey is YRTNTBJSQZSLOT-BJQOMGFOSA-N. The full InChI is InChI=1S/C27H31F2N5O5S/c1-16(31-26(36)25-17(2)32-27(40-25)33-23(35)15-37-3)18-4-6-20(7-5-18)39-21-9-11-34(13-21)19-8-10-30-24(12-19)38-14-22(28)29/h4-8,10,12,16,21-22H,9,11,13-15H2,1-3H3,(H,31,36)(H,32,33,35)/t16-,21?/m0/s1.

What are the key properties of N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-[(2-methoxyacetyl)amino]-4-methyl-1,3-thiazole-5-carboxamide?

N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-[(2-methoxyacetyl)amino]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 575.64 g/mol, XLogP of 4.22, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-[(2-methoxyacetyl)amino]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 91668810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).