[5-[[[5-carbamoyl-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid

C24H21ClFN7O4 — CID 135354703

IUPAC[5-[[[5-carbamoyl-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid
SMILESCc1cc(NC(=O)O)nc(C)c1CNC(=O)c1cnn(Cc2cc(F)c3ncc(Cl)cc3c2)c1C(N)=O
InChIInChI=1S/C24H21ClFN7O4/c1-11-3-19(32-24(36)37)31-12(2)16(11)8-29-23(35)17-9-30-33(21(17)22(27)34)10-13-4-14-6-15(25)7-28-20(14)18(26)5-13/h3-7,9H,8,10H2,1-2H3,(H2,27,34)(H,29,35)(H,31,32)(H,36,37)
InChIKeyDNLDSDAERAWDSD-UHFFFAOYSA-N
MW525.93 g/mol
LogP3.40
Rot. Bonds7

About [5-[[[5-carbamoyl-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid

[5-[[[5-carbamoyl-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid (PubChem CID 135354703) has the molecular formula C24H21ClFN7O4 and a molecular weight of 525.93 g/mol. Its IUPAC name is [5-[[[5-carbamoyl-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid.

Molecular Properties

Compound Name[5-[[[5-carbamoyl-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid
PubChem CID135354703
Molecular FormulaC24H21ClFN7O4
Molecular Weight525.93 g/mol
Exact Mass525.13
IUPAC Name[5-[[[5-carbamoyl-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid
SMILESCc1cc(NC(=O)O)nc(C)c1CNC(=O)c1cnn(Cc2cc(F)c3ncc(Cl)cc3c2)c1C(N)=O
InChIInChI=1S/C24H21ClFN7O4/c1-11-3-19(32-24(36)37)31-12(2)16(11)8-29-23(35)17-9-30-33(21(17)22(27)34)10-13-4-14-6-15(25)7-28-20(14)18(26)5-13/h3-7,9H,8,10H2,1-2H3,(H2,27,34)(H,29,35)(H,31,32)(H,36,37)
InChIKeyDNLDSDAERAWDSD-UHFFFAOYSA-N
XLogP3.40
TPSA165.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.93
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [5-[[[5-carbamoyl-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid 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
N-((6-Amino-4-chloro-2-methylpyridin-3-yl)methyl)-1-((2-methylquinolin-6-yl)methyl)-1H-1,2,3-triazole-4-carboxamide
CID 56836060
N-((6-amino-2,4-dimethylpyridin-3-yl)methyl)-1-((7-chloroquinolin-2-yl)methyl)-1H-pyrazole-4-carboxamide
CID 58081168
5-chloro-N-[4-(2,3-dimethylindazol-4-yl)-6-[2-(methylamino)propanoylamino]-2-pyridinyl]pyridine-2-carboxamide
CID 117902418
5-chloro-N-[6-[2-(methylamino)propanoylamino]-4-(1-methylindazol-7-yl)-2-pyridinyl]pyridine-2-carboxamide
CID 117902716
1-methyl-N-[6-[2-(methylamino)propanoylamino]-4-(6-methylquinolin-5-yl)-2-pyridinyl]pyrazole-3-carboxamide
CID 117902773
5-chloro-N-[4-(1,3-dimethylindazol-4-yl)-6-[2-(methylamino)propanoylamino]-2-pyridinyl]pyridine-2-carboxamide
CID 117902812
US9796741, cmp No. 23
CID 118323476
US9796741, cmp No. 24
CID 118323705
US10301284, Example 15
CID 134177981
US10301284, Example 54
CID 134178037
US10301284, Example 22
CID 134178489

Frequently Asked Questions

What is the IUPAC name of [5-[[[5-carbamoyl-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid?
The IUPAC name of [5-[[[5-carbamoyl-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid (CID 135354703) is [5-[[[5-carbamoyl-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid.
What is the SMILES notation for [5-[[[5-carbamoyl-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid?
The canonical SMILES for [5-[[[5-carbamoyl-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid is Cc1cc(NC(=O)O)nc(C)c1CNC(=O)c1cnn(Cc2cc(F)c3ncc(Cl)cc3c2)c1C(N)=O.
What is the InChIKey of [5-[[[5-carbamoyl-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid?
The InChIKey is DNLDSDAERAWDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN7O4/c1-11-3-19(32-24(36)37)31-12(2)16(11)8-29-23(35)17-9-30-33(21(17)22(27)34)10-13-4-14-6-15(25)7-28-20(14)18(26)5-13/h3-7,9H,8,10H2,1-2H3,(H2,27,34)(H,29,35)(H,31,32)(H,36,37).
What are the key properties of [5-[[[5-carbamoyl-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid?
[5-[[[5-carbamoyl-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid has a molecular weight of 525.93 g/mol, XLogP of 3.40, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[[5-carbamoyl-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid is sourced from PubChem (CID 135354703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).