4-chloro-1-(2-methoxyethyl)-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide

C25H34ClF3N4O3 — CID 153295963

IUPAC4-chloro-1-(2-methoxyethyl)-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide
SMILESCOCCn1nc(C(=O)NCC2CCC(C)CC2)c(Cl)c1-c1ccc(N[C@H](C)C(F)(F)F)cc1OC
InChIInChI=1S/C25H34ClF3N4O3/c1-15-5-7-17(8-6-15)14-30-24(34)22-21(26)23(33(32-22)11-12-35-3)19-10-9-18(13-20(19)36-4)31-16(2)25(27,28)29/h9-10,13,15-17,31H,5-8,11-12,14H2,1-4H3,(H,30,34)/t15?,16-,17?/m1/s1
InChIKeyCIXIEQDDMWCGQU-AQFXKWCLSA-N
MW531.02 g/mol
LogP5.78
Rot. Bonds10

About 4-chloro-1-(2-methoxyethyl)-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide

4-chloro-1-(2-methoxyethyl)-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide (PubChem CID 153295963) has the molecular formula C25H34ClF3N4O3 and a molecular weight of 531.02 g/mol. Its IUPAC name is 4-chloro-1-(2-methoxyethyl)-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-1-(2-methoxyethyl)-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide
PubChem CID153295963
Molecular FormulaC25H34ClF3N4O3
Molecular Weight531.02 g/mol
Exact Mass530.23
IUPAC Name4-chloro-1-(2-methoxyethyl)-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide
SMILESCOCCn1nc(C(=O)NCC2CCC(C)CC2)c(Cl)c1-c1ccc(N[C@H](C)C(F)(F)F)cc1OC
InChIInChI=1S/C25H34ClF3N4O3/c1-15-5-7-17(8-6-15)14-30-24(34)22-21(26)23(33(32-22)11-12-35-3)19-10-9-18(13-20(19)36-4)31-16(2)25(27,28)29/h9-10,13,15-17,31H,5-8,11-12,14H2,1-4H3,(H,30,34)/t15?,16-,17?/m1/s1
InChIKeyCIXIEQDDMWCGQU-AQFXKWCLSA-N
XLogP5.78
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.02
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-chloro-1-(2-methoxyethyl)-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide with MolForge

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Related Compounds

5-[3-(difluoromethoxy)phenyl]-2-ethyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-3-carboxamide
CID 71087925
US10975037, Example 139
CID 146287639
US10975037, Example 148
CID 146287680
US10975037, Example 216
CID 146287696
US10975037, Example 50
CID 153296048
US11034658, Example 45
CID 153296821
US10975037, Example 51
CID 156907676
US10975037, Example 54
CID 156907677
US10975037, Example 94
CID 156907682
5-[3-(difluoromethoxy)phenyl]-1-ethyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-3-carboxamide
CID 71087303
5-[3-(difluoromethoxy)phenyl]-2-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-3-carboxamide
CID 71087633
US9957261, Example 8
CID 118694726

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(2-methoxyethyl)-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide?
The IUPAC name of 4-chloro-1-(2-methoxyethyl)-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide (CID 153295963) is 4-chloro-1-(2-methoxyethyl)-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-1-(2-methoxyethyl)-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-1-(2-methoxyethyl)-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide is COCCn1nc(C(=O)NCC2CCC(C)CC2)c(Cl)c1-c1ccc(N[C@H](C)C(F)(F)F)cc1OC.
What is the InChIKey of 4-chloro-1-(2-methoxyethyl)-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide?
The InChIKey is CIXIEQDDMWCGQU-AQFXKWCLSA-N. The full InChI is InChI=1S/C25H34ClF3N4O3/c1-15-5-7-17(8-6-15)14-30-24(34)22-21(26)23(33(32-22)11-12-35-3)19-10-9-18(13-20(19)36-4)31-16(2)25(27,28)29/h9-10,13,15-17,31H,5-8,11-12,14H2,1-4H3,(H,30,34)/t15?,16-,17?/m1/s1.
What are the key properties of 4-chloro-1-(2-methoxyethyl)-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide?
4-chloro-1-(2-methoxyethyl)-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide has a molecular weight of 531.02 g/mol, XLogP of 5.78, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(2-methoxyethyl)-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 153295963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).