tert-butyl N-[5-[[[3-acetyl-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate

C29H30ClFN6O4 — CID 139341052

About tert-butyl N-[5-[[[3-acetyl-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate

tert-butyl N-[5-[[[3-acetyl-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate (PubChem CID 139341052) has the molecular formula C29H30ClFN6O4 and a molecular weight of 581.05 g/mol. Its IUPAC name is tert-butyl N-[5-[[[3-acetyl-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[[[3-acetyl-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
• PubChem CID: 139341052
• Molecular Formula: C29H30ClFN6O4
• Molecular Weight: 581.05 g/mol
• Exact Mass: 580.20
• IUPAC Name: tert-butyl N-[5-[[[3-acetyl-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
• SMILES: CC(=O)c1nn(Cc2cc(F)c3ncc(Cl)cc3c2)cc1C(=O)NCc1c(C)cc(NC(=O)OC(C)(C)C)nc1C
• InChI: InChI=1S/C29H30ClFN6O4/c1-15-7-24(35-28(40)41-29(4,5)6)34-16(2)21(15)12-33-27(39)22-14-37(36-25(22)17(3)38)13-18-8-19-10-20(30)11-32-26(19)23(31)9-18/h7-11,14H,12-13H2,1-6H3,(H,33,39)(H,34,35,40)
• InChIKey: WGTSUKOHPZJMSI-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 128.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.05
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[[3-acetyl-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[5-[[[3-acetyl-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate (CID 139341052) is tert-butyl N-[5-[[[3-acetyl-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[[[3-acetyl-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[5-[[[3-acetyl-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate is CC(=O)c1nn(Cc2cc(F)c3ncc(Cl)cc3c2)cc1C(=O)NCc1c(C)cc(NC(=O)OC(C)(C)C)nc1C.

What is the InChIKey of tert-butyl N-[5-[[[3-acetyl-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?

The InChIKey is WGTSUKOHPZJMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN6O4/c1-15-7-24(35-28(40)41-29(4,5)6)34-16(2)21(15)12-33-27(39)22-14-37(36-25(22)17(3)38)13-18-8-19-10-20(30)11-32-26(19)23(31)9-18/h7-11,14H,12-13H2,1-6H3,(H,33,39)(H,34,35,40).

What are the key properties of tert-butyl N-[5-[[[3-acetyl-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?

tert-butyl N-[5-[[[3-acetyl-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate has a molecular weight of 581.05 g/mol, XLogP of 5.76, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[[[3-acetyl-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate is sourced from PubChem (CID 139341052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).