2,6-dichloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]pyrimidine-4-carboxamide

C26H22Cl2F2N4O2 — CID 58802888

About 2,6-dichloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]pyrimidine-4-carboxamide

2,6-dichloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]pyrimidine-4-carboxamide (PubChem CID 58802888) has the molecular formula C26H22Cl2F2N4O2 and a molecular weight of 531.39 g/mol. Its IUPAC name is 2,6-dichloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 2,6-dichloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]pyrimidine-4-carboxamide
• PubChem CID: 58802888
• Molecular Formula: C26H22Cl2F2N4O2
• Molecular Weight: 531.39 g/mol
• Exact Mass: 530.11
• IUPAC Name: 2,6-dichloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]pyrimidine-4-carboxamide
• SMILES: C#Cc1cccc(C2(NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)c3cc(Cl)nc(Cl)n3)CC2)c1
• InChI: InChI=1S/C26H22Cl2F2N4O2/c1-2-15-4-3-5-17(8-15)26(6-7-26)31-14-22(35)20(11-16-9-18(29)12-19(30)10-16)32-24(36)21-13-23(27)34-25(28)33-21/h1,3-5,8-10,12-13,20,22,31,35H,6-7,11,14H2,(H,32,36)/t20-,22+/m0/s1
• InChIKey: JQFKUJYXAXSZLO-RBBKRZOGSA-N
• XLogP: 4.02
• TPSA: 87.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.39
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]pyrimidine-4-carboxamide?

The IUPAC name of 2,6-dichloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]pyrimidine-4-carboxamide (CID 58802888) is 2,6-dichloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]pyrimidine-4-carboxamide.

What is the SMILES notation for 2,6-dichloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]pyrimidine-4-carboxamide?

The canonical SMILES for 2,6-dichloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]pyrimidine-4-carboxamide is C#Cc1cccc(C2(NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)c3cc(Cl)nc(Cl)n3)CC2)c1.

What is the InChIKey of 2,6-dichloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]pyrimidine-4-carboxamide?

The InChIKey is JQFKUJYXAXSZLO-RBBKRZOGSA-N. The full InChI is InChI=1S/C26H22Cl2F2N4O2/c1-2-15-4-3-5-17(8-15)26(6-7-26)31-14-22(35)20(11-16-9-18(29)12-19(30)10-16)32-24(36)21-13-23(27)34-25(28)33-21/h1,3-5,8-10,12-13,20,22,31,35H,6-7,11,14H2,(H,32,36)/t20-,22+/m0/s1.

What are the key properties of 2,6-dichloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]pyrimidine-4-carboxamide?

2,6-dichloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]pyrimidine-4-carboxamide has a molecular weight of 531.39 g/mol, XLogP of 4.02, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dichloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 58802888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).