tert-butyl N-[(3S,5S)-2-[2-[(6-chloropyridine-2-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate

C28H29ClN6O4 — CID 172720966

About tert-butyl N-[(3S,5S)-2-[2-[(6-chloropyridine-2-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S,5S)-2-[2-[(6-chloropyridine-2-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate (PubChem CID 172720966) has the molecular formula C28H29ClN6O4 and a molecular weight of 549.03 g/mol. Its IUPAC name is tert-butyl N-[(3S,5S)-2-[2-[(6-chloropyridine-2-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S,5S)-2-[2-[(6-chloropyridine-2-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate
• PubChem CID: 172720966
• Molecular Formula: C28H29ClN6O4
• Molecular Weight: 549.03 g/mol
• Exact Mass: 548.19
• IUPAC Name: tert-butyl N-[(3S,5S)-2-[2-[(6-chloropyridine-2-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H]1C[C@@H](CO)NC1c1cc(-c2cnccc2C#N)ccc1NC(=O)c1cccc(Cl)n1
• InChI: InChI=1S/C28H29ClN6O4/c1-28(2,3)39-27(38)35-23-12-18(15-36)32-25(23)19-11-16(20-14-31-10-9-17(20)13-30)7-8-21(19)34-26(37)22-5-4-6-24(29)33-22/h4-11,14,18,23,25,32,36H,12,15H2,1-3H3,(H,34,37)(H,35,38)/t18-,23-,25?/m0/s1
• InChIKey: GMWKXCUCKXDNHJ-CFSTZMPOSA-N
• XLogP: 4.21
• TPSA: 149.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.03
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,5S)-2-[2-[(6-chloropyridine-2-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S,5S)-2-[2-[(6-chloropyridine-2-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate (CID 172720966) is tert-butyl N-[(3S,5S)-2-[2-[(6-chloropyridine-2-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S,5S)-2-[2-[(6-chloropyridine-2-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S,5S)-2-[2-[(6-chloropyridine-2-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1C[C@@H](CO)NC1c1cc(-c2cnccc2C#N)ccc1NC(=O)c1cccc(Cl)n1.

What is the InChIKey of tert-butyl N-[(3S,5S)-2-[2-[(6-chloropyridine-2-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate?

The InChIKey is GMWKXCUCKXDNHJ-CFSTZMPOSA-N. The full InChI is InChI=1S/C28H29ClN6O4/c1-28(2,3)39-27(38)35-23-12-18(15-36)32-25(23)19-11-16(20-14-31-10-9-17(20)13-30)7-8-21(19)34-26(37)22-5-4-6-24(29)33-22/h4-11,14,18,23,25,32,36H,12,15H2,1-3H3,(H,34,37)(H,35,38)/t18-,23-,25?/m0/s1.

What are the key properties of tert-butyl N-[(3S,5S)-2-[2-[(6-chloropyridine-2-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate?

tert-butyl N-[(3S,5S)-2-[2-[(6-chloropyridine-2-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate has a molecular weight of 549.03 g/mol, XLogP of 4.21, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S,5S)-2-[2-[(6-chloropyridine-2-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 172720966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).