4-chloro-1-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrazole-5-carboxamide

C20H18Cl2F3N5O — CID 163267229

IUPAC4-chloro-1-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrazole-5-carboxamide
SMILESNC(=O)c1c(Cl)cnn1C1CCC(Nc2cc(C(F)(F)F)nc3ccc(Cl)cc23)CC1
InChIInChI=1S/C20H18Cl2F3N5O/c21-10-1-6-15-13(7-10)16(8-17(29-15)20(23,24)25)28-11-2-4-12(5-3-11)30-18(19(26)31)14(22)9-27-30/h1,6-9,11-12H,2-5H2,(H2,26,31)(H,28,29)
InChIKeyBHZRBZJPNOCALR-UHFFFAOYSA-N
MW472.30 g/mol
LogP5.45
Rot. Bonds4

About 4-chloro-1-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrazole-5-carboxamide

4-chloro-1-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrazole-5-carboxamide (PubChem CID 163267229) has the molecular formula C20H18Cl2F3N5O and a molecular weight of 472.30 g/mol. Its IUPAC name is 4-chloro-1-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-1-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrazole-5-carboxamide
PubChem CID163267229
Molecular FormulaC20H18Cl2F3N5O
Molecular Weight472.30 g/mol
Exact Mass471.08
IUPAC Name4-chloro-1-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrazole-5-carboxamide
SMILESNC(=O)c1c(Cl)cnn1C1CCC(Nc2cc(C(F)(F)F)nc3ccc(Cl)cc23)CC1
InChIInChI=1S/C20H18Cl2F3N5O/c21-10-1-6-15-13(7-10)16(8-17(29-15)20(23,24)25)28-11-2-4-12(5-3-11)30-18(19(26)31)14(22)9-27-30/h1,6-9,11-12H,2-5H2,(H2,26,31)(H,28,29)
InChIKeyBHZRBZJPNOCALR-UHFFFAOYSA-N
XLogP5.45
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.30
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrazole-5-carboxamide?
The IUPAC name of 4-chloro-1-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrazole-5-carboxamide (CID 163267229) is 4-chloro-1-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-1-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-1-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrazole-5-carboxamide is NC(=O)c1c(Cl)cnn1C1CCC(Nc2cc(C(F)(F)F)nc3ccc(Cl)cc23)CC1.
What is the InChIKey of 4-chloro-1-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrazole-5-carboxamide?
The InChIKey is BHZRBZJPNOCALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2F3N5O/c21-10-1-6-15-13(7-10)16(8-17(29-15)20(23,24)25)28-11-2-4-12(5-3-11)30-18(19(26)31)14(22)9-27-30/h1,6-9,11-12H,2-5H2,(H2,26,31)(H,28,29).
What are the key properties of 4-chloro-1-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrazole-5-carboxamide?
4-chloro-1-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrazole-5-carboxamide has a molecular weight of 472.30 g/mol, XLogP of 5.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrazole-5-carboxamide is sourced from PubChem (CID 163267229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).