1-tert-butyl-N-[4-chloro-3-[4-(3-oxomorpholin-4-yl)piperidine-1-carbonyl]phenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide;ethane

C32H39ClFN5O4 — CID 143451932

IUPAC1-tert-butyl-N-[4-chloro-3-[4-(3-oxomorpholin-4-yl)piperidine-1-carbonyl]phenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide;ethane
SMILESCC.CC(C)(C)n1ncc(C(=O)Nc2ccc(Cl)c(C(=O)N3CCC(N4CCOCC4=O)CC3)c2)c1-c1ccc(F)cc1
InChIInChI=1S/C30H33ClFN5O4.C2H6/c1-30(2,3)37-27(19-4-6-20(32)7-5-19)24(17-33-37)28(39)34-21-8-9-25(31)23(16-21)29(40)35-12-10-22(11-13-35)36-14-15-41-18-26(36)38;1-2/h4-9,16-17,22H,10-15,18H2,1-3H3,(H,34,39);1-2H3
InChIKeyNITGTFDUUGLKBF-UHFFFAOYSA-N
MW612.15 g/mol
LogP5.84
Rot. Bonds5

About 1-tert-butyl-N-[4-chloro-3-[4-(3-oxomorpholin-4-yl)piperidine-1-carbonyl]phenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide;ethane

1-tert-butyl-N-[4-chloro-3-[4-(3-oxomorpholin-4-yl)piperidine-1-carbonyl]phenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide;ethane (PubChem CID 143451932) has the molecular formula C32H39ClFN5O4 and a molecular weight of 612.15 g/mol. Its IUPAC name is 1-tert-butyl-N-[4-chloro-3-[4-(3-oxomorpholin-4-yl)piperidine-1-carbonyl]phenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide;ethane.

Molecular Properties

Compound Name1-tert-butyl-N-[4-chloro-3-[4-(3-oxomorpholin-4-yl)piperidine-1-carbonyl]phenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide;ethane
PubChem CID143451932
Molecular FormulaC32H39ClFN5O4
Molecular Weight612.15 g/mol
Exact Mass611.27
IUPAC Name1-tert-butyl-N-[4-chloro-3-[4-(3-oxomorpholin-4-yl)piperidine-1-carbonyl]phenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide;ethane
SMILESCC.CC(C)(C)n1ncc(C(=O)Nc2ccc(Cl)c(C(=O)N3CCC(N4CCOCC4=O)CC3)c2)c1-c1ccc(F)cc1
InChIInChI=1S/C30H33ClFN5O4.C2H6/c1-30(2,3)37-27(19-4-6-20(32)7-5-19)24(17-33-37)28(39)34-21-8-9-25(31)23(16-21)29(40)35-12-10-22(11-13-35)36-14-15-41-18-26(36)38;1-2/h4-9,16-17,22H,10-15,18H2,1-3H3,(H,34,39);1-2H3
InChIKeyNITGTFDUUGLKBF-UHFFFAOYSA-N
XLogP5.84
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.15
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-tert-butyl-N-[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-methylphenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide
CID 143451978
1-tert-butyl-N-[4-chloro-3-[[(1R,2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]phenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide
CID 143452336
4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2,4-dimethoxybenzoyl]piperidin-4-yl]benzoic acid
CID 143452149
1-tert-butyl-5-(4-fluorophenyl)-N-(3-phenoxyphenyl)pyrazole-4-carboxamide
CID 143451908
4-[1-[1-(4-fluorobenzoyl)piperidine-4-carbonyl]piperidin-4-yl]morpholin-3-one
CID 134797710
4-[4-[[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]indazol-1-yl]methyl]piperidin-1-yl]benzoic acid
CID 16660329
1-tert-butyl-N-[4-chloro-3-[[(4E,6Z,8E)-3,4-dimethyldeca-4,6,8-trienyl]-propylcarbamoyl]phenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide;ethane
CID 143451904
5-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]indol-1-yl]pentanoic acid
CID 143452106
5-(4-fluorophenyl)-1-methyl-N-(4-methyl-3-morpholin-4-ylsulfinylphenyl)pyrazole-4-carboxamide
CID 143451850
1-tert-butyl-5-(4-fluorophenyl)-N-[1-(5,5,6,6,6-pentafluorohexyl)indol-6-yl]pyrazole-4-carboxamide
CID 143452031
1-tert-butyl-N-[1-(3-cyanopropyl)indol-6-yl]-5-(4-fluorophenyl)pyrazole-4-carboxamide
CID 143451669
N-[4-chloro-3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]phenyl]pyrazine-2-carboxamide
CID 24995162

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[4-chloro-3-[4-(3-oxomorpholin-4-yl)piperidine-1-carbonyl]phenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide;ethane?
The IUPAC name of 1-tert-butyl-N-[4-chloro-3-[4-(3-oxomorpholin-4-yl)piperidine-1-carbonyl]phenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide;ethane (CID 143451932) is 1-tert-butyl-N-[4-chloro-3-[4-(3-oxomorpholin-4-yl)piperidine-1-carbonyl]phenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide;ethane.
What is the SMILES notation for 1-tert-butyl-N-[4-chloro-3-[4-(3-oxomorpholin-4-yl)piperidine-1-carbonyl]phenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide;ethane?
The canonical SMILES for 1-tert-butyl-N-[4-chloro-3-[4-(3-oxomorpholin-4-yl)piperidine-1-carbonyl]phenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide;ethane is CC.CC(C)(C)n1ncc(C(=O)Nc2ccc(Cl)c(C(=O)N3CCC(N4CCOCC4=O)CC3)c2)c1-c1ccc(F)cc1.
What is the InChIKey of 1-tert-butyl-N-[4-chloro-3-[4-(3-oxomorpholin-4-yl)piperidine-1-carbonyl]phenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide;ethane?
The InChIKey is NITGTFDUUGLKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClFN5O4.C2H6/c1-30(2,3)37-27(19-4-6-20(32)7-5-19)24(17-33-37)28(39)34-21-8-9-25(31)23(16-21)29(40)35-12-10-22(11-13-35)36-14-15-41-18-26(36)38;1-2/h4-9,16-17,22H,10-15,18H2,1-3H3,(H,34,39);1-2H3.
What are the key properties of 1-tert-butyl-N-[4-chloro-3-[4-(3-oxomorpholin-4-yl)piperidine-1-carbonyl]phenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide;ethane?
1-tert-butyl-N-[4-chloro-3-[4-(3-oxomorpholin-4-yl)piperidine-1-carbonyl]phenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide;ethane has a molecular weight of 612.15 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[4-chloro-3-[4-(3-oxomorpholin-4-yl)piperidine-1-carbonyl]phenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide;ethane is sourced from PubChem (CID 143451932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).