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

C28H27ClFN7O3 — CID 134178034

IUPACtert-butyl N-[5-[[[1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
SMILESCc1cc(NC(=O)OC(C)(C)C)nc(C)c1CNC(=O)c1cn(Cc2cc(F)c3ncc(Cl)cc3c2)nc1C#N
InChIInChI=1S/C28H27ClFN7O3/c1-15-6-24(35-27(39)40-28(3,4)5)34-16(2)20(15)12-33-26(38)21-14-37(36-23(21)10-31)13-17-7-18-9-19(29)11-32-25(18)22(30)8-17/h6-9,11,14H,12-13H2,1-5H3,(H,33,38)(H,34,35,39)
InChIKeyIHPRZKJUMRPNLZ-UHFFFAOYSA-N
MW564.02 g/mol
LogP5.43
Rot. Bonds6

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

tert-butyl N-[5-[[[1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate (PubChem CID 134178034) has the molecular formula C28H27ClFN7O3 and a molecular weight of 564.02 g/mol. Its IUPAC name is tert-butyl N-[5-[[[1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[[1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
PubChem CID134178034
Molecular FormulaC28H27ClFN7O3
Molecular Weight564.02 g/mol
Exact Mass563.18
IUPAC Nametert-butyl N-[5-[[[1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
SMILESCc1cc(NC(=O)OC(C)(C)C)nc(C)c1CNC(=O)c1cn(Cc2cc(F)c3ncc(Cl)cc3c2)nc1C#N
InChIInChI=1S/C28H27ClFN7O3/c1-15-6-24(35-27(39)40-28(3,4)5)34-16(2)20(15)12-33-26(38)21-14-37(36-23(21)10-31)13-17-7-18-9-19(29)11-32-25(18)22(30)8-17/h6-9,11,14H,12-13H2,1-5H3,(H,33,38)(H,34,35,39)
InChIKeyIHPRZKJUMRPNLZ-UHFFFAOYSA-N
XLogP5.43
TPSA134.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.02
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

tert-Butyl 5-((1-((3-chloroquinolin-6-yl)methyl)-1H-pyrazole-4-carboxamido)methyl)-4,6-dimethylpyridin-2-ylcarbamate
CID 58081248
US10301284, Example 15
CID 134177981
US10301284, Example 54
CID 134178037
US10301284, Example 56
CID 134178288
US10301284, Example 22
CID 134178489
US10301284, Example 52
CID 134178556
US10301284, Example 73
CID 134178580
US10301284, Example 91
CID 134178601
US10301284, Example 74
CID 134178612
US10301284, Example 115
CID 134178693
US10301284, Example 93
CID 134178792
US11673893, Example 60
CID 156136469

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[[1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-[[[1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate (CID 134178034) is tert-butyl N-[5-[[[1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[[1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[[1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate is Cc1cc(NC(=O)OC(C)(C)C)nc(C)c1CNC(=O)c1cn(Cc2cc(F)c3ncc(Cl)cc3c2)nc1C#N.
What is the InChIKey of tert-butyl N-[5-[[[1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?
The InChIKey is IHPRZKJUMRPNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN7O3/c1-15-6-24(35-27(39)40-28(3,4)5)34-16(2)20(15)12-33-26(38)21-14-37(36-23(21)10-31)13-17-7-18-9-19(29)11-32-25(18)22(30)8-17/h6-9,11,14H,12-13H2,1-5H3,(H,33,38)(H,34,35,39).
What are the key properties of tert-butyl N-[5-[[[1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?
tert-butyl N-[5-[[[1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate has a molecular weight of 564.02 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[[1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate is sourced from PubChem (CID 134178034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).