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

C19H19ClF2N4O2S — CID 162657203

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

N-[(1S)-2-amino-1-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]ethyl]-5-(4-chloro-3,5-difluorophenyl)-1H-pyrrole-2-carboxamide (PubChem CID 162657203) has the molecular formula C19H19ClF2N4O2S and a molecular weight of 440.90 g/mol. Its IUPAC name is N-[(1S)-2-amino-1-[4-(2-hydroxypropan-2-yl)-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-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]ethyl]-5-(4-chloro-3,5-difluorophenyl)-1H-pyrrole-2-carboxamide
• PubChem CID: 162657203
• Molecular Formula: C19H19ClF2N4O2S
• Molecular Weight: 440.90 g/mol
• Exact Mass: 440.09
• IUPAC Name: N-[(1S)-2-amino-1-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]ethyl]-5-(4-chloro-3,5-difluorophenyl)-1H-pyrrole-2-carboxamide
• SMILES: CC(C)(O)c1csc([C@H](CN)NC(=O)c2ccc(-c3cc(F)c(Cl)c(F)c3)[nH]2)n1
• InChI: InChI=1S/C19H19ClF2N4O2S/c1-19(2,28)15-8-29-18(26-15)14(7-23)25-17(27)13-4-3-12(24-13)9-5-10(21)16(20)11(22)6-9/h3-6,8,14,24,28H,7,23H2,1-2H3,(H,25,27)/t14-/m0/s1
• InChIKey: ITIUSFJGEPDCAD-AWEZNQCLSA-N
• XLogP: 3.73
• TPSA: 104.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.90
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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-(2-hydroxypropan-2-yl)-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-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]ethyl]-5-(4-chloro-3,5-difluorophenyl)-1H-pyrrole-2-carboxamide (CID 162657203) is N-[(1S)-2-amino-1-[4-(2-hydroxypropan-2-yl)-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-(2-hydroxypropan-2-yl)-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-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]ethyl]-5-(4-chloro-3,5-difluorophenyl)-1H-pyrrole-2-carboxamide is CC(C)(O)c1csc([C@H](CN)NC(=O)c2ccc(-c3cc(F)c(Cl)c(F)c3)[nH]2)n1.

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

The InChIKey is ITIUSFJGEPDCAD-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H19ClF2N4O2S/c1-19(2,28)15-8-29-18(26-15)14(7-23)25-17(27)13-4-3-12(24-13)9-5-10(21)16(20)11(22)6-9/h3-6,8,14,24,28H,7,23H2,1-2H3,(H,25,27)/t14-/m0/s1.

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

N-[(1S)-2-amino-1-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]ethyl]-5-(4-chloro-3,5-difluorophenyl)-1H-pyrrole-2-carboxamide has a molecular weight of 440.90 g/mol, XLogP of 3.73, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-amino-1-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]ethyl]-5-(4-chloro-3,5-difluorophenyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 162657203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).