N-[1-[4-(4-chloro-2-fluoroanilino)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidin-4-yl]-N-propylpiperidine-2-carboxamide

C27H33ClF4N8O — CID 24781326

IUPACN-[1-[4-(4-chloro-2-fluoroanilino)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidin-4-yl]-N-propylpiperidine-2-carboxamide
SMILESCCCN(C(=O)C1CCCCN1)C1CCN(c2nc(Nc3ccc(Cl)cc3F)c3cnn(CC(F)(F)F)c3n2)CC1
InChIInChI=1S/C27H33ClF4N8O/c1-2-11-39(25(41)22-5-3-4-10-33-22)18-8-12-38(13-9-18)26-36-23(35-21-7-6-17(28)14-20(21)29)19-15-34-40(24(19)37-26)16-27(30,31)32/h6-7,14-15,18,22,33H,2-5,8-13,16H2,1H3,(H,35,36,37)
InChIKeyLZFOFQSIDLDGPU-UHFFFAOYSA-N
MW597.06 g/mol
LogP5.27
Rot. Bonds8

About N-[1-[4-(4-chloro-2-fluoroanilino)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidin-4-yl]-N-propylpiperidine-2-carboxamide

N-[1-[4-(4-chloro-2-fluoroanilino)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidin-4-yl]-N-propylpiperidine-2-carboxamide (PubChem CID 24781326) has the molecular formula C27H33ClF4N8O and a molecular weight of 597.06 g/mol. Its IUPAC name is N-[1-[4-(4-chloro-2-fluoroanilino)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidin-4-yl]-N-propylpiperidine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[4-(4-chloro-2-fluoroanilino)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidin-4-yl]-N-propylpiperidine-2-carboxamide
PubChem CID24781326
Molecular FormulaC27H33ClF4N8O
Molecular Weight597.06 g/mol
Exact Mass596.24
IUPAC NameN-[1-[4-(4-chloro-2-fluoroanilino)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidin-4-yl]-N-propylpiperidine-2-carboxamide
SMILESCCCN(C(=O)C1CCCCN1)C1CCN(c2nc(Nc3ccc(Cl)cc3F)c3cnn(CC(F)(F)F)c3n2)CC1
InChIInChI=1S/C27H33ClF4N8O/c1-2-11-39(25(41)22-5-3-4-10-33-22)18-8-12-38(13-9-18)26-36-23(35-21-7-6-17(28)14-20(21)29)19-15-34-40(24(19)37-26)16-27(30,31)32/h6-7,14-15,18,22,33H,2-5,8-13,16H2,1H3,(H,35,36,37)
InChIKeyLZFOFQSIDLDGPU-UHFFFAOYSA-N
XLogP5.27
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.06
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[1-[4-(4-chloro-2-fluoroanilino)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidin-4-yl]-N-propylpiperidine-2-carboxamide with MolForge

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Related Compounds

(2R)-N-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N-methylpyrrolidine-2-carboxamide
CID 16725056
tert-butyl N-[[1-[4-(4-chloro-2-fluoroanilino)-6,7-dimethoxyquinazolin-2-yl]piperidin-4-yl]methyl]carbamate
CID 91391095
(2S)-1-acetyl-N-[1-[4-(4-chloro-2-fluoroanilino)-6,7-dimethoxyquinazolin-2-yl]piperidin-4-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
CID 68510758
(2S)-N-butyl-N-cyclopropylpiperidine-2-carboxamide
CID 104913351
(2R)-N-[(4-chlorophenyl)methyl]-N-cyclopropylpiperidine-2-carboxamide
CID 104913309
(2R)-N-[(2,4-dichlorophenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 93369186
(2R)-N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]piperidine-2-carboxamide
CID 104913311
N-(4-chloro-2-fluorophenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 43785130
[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 169253416
(2R)-N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 103795055
4-[[cyclopropyl(propyl)carbamoyl]amino]-3-fluorobenzoic acid
CID 63190019
(2R)-N-(2-bromo-4-chlorophenyl)piperidine-2-carboxamide
CID 104914354

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(4-chloro-2-fluoroanilino)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidin-4-yl]-N-propylpiperidine-2-carboxamide?
The IUPAC name of N-[1-[4-(4-chloro-2-fluoroanilino)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidin-4-yl]-N-propylpiperidine-2-carboxamide (CID 24781326) is N-[1-[4-(4-chloro-2-fluoroanilino)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidin-4-yl]-N-propylpiperidine-2-carboxamide.
What is the SMILES notation for N-[1-[4-(4-chloro-2-fluoroanilino)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidin-4-yl]-N-propylpiperidine-2-carboxamide?
The canonical SMILES for N-[1-[4-(4-chloro-2-fluoroanilino)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidin-4-yl]-N-propylpiperidine-2-carboxamide is CCCN(C(=O)C1CCCCN1)C1CCN(c2nc(Nc3ccc(Cl)cc3F)c3cnn(CC(F)(F)F)c3n2)CC1.
What is the InChIKey of N-[1-[4-(4-chloro-2-fluoroanilino)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidin-4-yl]-N-propylpiperidine-2-carboxamide?
The InChIKey is LZFOFQSIDLDGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClF4N8O/c1-2-11-39(25(41)22-5-3-4-10-33-22)18-8-12-38(13-9-18)26-36-23(35-21-7-6-17(28)14-20(21)29)19-15-34-40(24(19)37-26)16-27(30,31)32/h6-7,14-15,18,22,33H,2-5,8-13,16H2,1H3,(H,35,36,37).
What are the key properties of N-[1-[4-(4-chloro-2-fluoroanilino)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidin-4-yl]-N-propylpiperidine-2-carboxamide?
N-[1-[4-(4-chloro-2-fluoroanilino)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidin-4-yl]-N-propylpiperidine-2-carboxamide has a molecular weight of 597.06 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(4-chloro-2-fluoroanilino)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidin-4-yl]-N-propylpiperidine-2-carboxamide is sourced from PubChem (CID 24781326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).