N-[(1S)-2-amino-1-[4,5-bis(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(4-chloro-3,5-difluorophenyl)-1H-pyrrole-2-carboxamide

C18H17ClF2N4O3S — CID 162668648

About N-[(1S)-2-amino-1-[4,5-bis(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(4-chloro-3,5-difluorophenyl)-1H-pyrrole-2-carboxamide

N-[(1S)-2-amino-1-[4,5-bis(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(4-chloro-3,5-difluorophenyl)-1H-pyrrole-2-carboxamide (PubChem CID 162668648) has the molecular formula C18H17ClF2N4O3S and a molecular weight of 442.88 g/mol. Its IUPAC name is N-[(1S)-2-amino-1-[4,5-bis(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(4-chloro-3,5-difluorophenyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-amino-1-[4,5-bis(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(4-chloro-3,5-difluorophenyl)-1H-pyrrole-2-carboxamide
• PubChem CID: 162668648
• Molecular Formula: C18H17ClF2N4O3S
• Molecular Weight: 442.88 g/mol
• Exact Mass: 442.07
• IUPAC Name: N-[(1S)-2-amino-1-[4,5-bis(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(4-chloro-3,5-difluorophenyl)-1H-pyrrole-2-carboxamide
• SMILES: NC[C@H](NC(=O)c1ccc(-c2cc(F)c(Cl)c(F)c2)[nH]1)c1nc(CO)c(CO)s1
• InChI: InChI=1S/C18H17ClF2N4O3S/c19-16-9(20)3-8(4-10(16)21)11-1-2-12(23-11)17(28)24-13(5-22)18-25-14(6-26)15(7-27)29-18/h1-4,13,23,26-27H,5-7,22H2,(H,24,28)/t13-/m0/s1
• InChIKey: WFPSRMKUJDKZKQ-ZDUSSCGKSA-N
• XLogP: 2.48
• TPSA: 124.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.88
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-amino-1-[4,5-bis(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(4-chloro-3,5-difluorophenyl)-1H-pyrrole-2-carboxamide?

The IUPAC name of N-[(1S)-2-amino-1-[4,5-bis(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(4-chloro-3,5-difluorophenyl)-1H-pyrrole-2-carboxamide (CID 162668648) is N-[(1S)-2-amino-1-[4,5-bis(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(4-chloro-3,5-difluorophenyl)-1H-pyrrole-2-carboxamide.

What is the SMILES notation for N-[(1S)-2-amino-1-[4,5-bis(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(4-chloro-3,5-difluorophenyl)-1H-pyrrole-2-carboxamide?

The canonical SMILES for N-[(1S)-2-amino-1-[4,5-bis(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(4-chloro-3,5-difluorophenyl)-1H-pyrrole-2-carboxamide is NC[C@H](NC(=O)c1ccc(-c2cc(F)c(Cl)c(F)c2)[nH]1)c1nc(CO)c(CO)s1.

What is the InChIKey of N-[(1S)-2-amino-1-[4,5-bis(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(4-chloro-3,5-difluorophenyl)-1H-pyrrole-2-carboxamide?

The InChIKey is WFPSRMKUJDKZKQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H17ClF2N4O3S/c19-16-9(20)3-8(4-10(16)21)11-1-2-12(23-11)17(28)24-13(5-22)18-25-14(6-26)15(7-27)29-18/h1-4,13,23,26-27H,5-7,22H2,(H,24,28)/t13-/m0/s1.

What are the key properties of N-[(1S)-2-amino-1-[4,5-bis(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(4-chloro-3,5-difluorophenyl)-1H-pyrrole-2-carboxamide?

N-[(1S)-2-amino-1-[4,5-bis(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(4-chloro-3,5-difluorophenyl)-1H-pyrrole-2-carboxamide has a molecular weight of 442.88 g/mol, XLogP of 2.48, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-amino-1-[4,5-bis(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(4-chloro-3,5-difluorophenyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 162668648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).