2,2,2-trifluoroethyl N-[4-chloro-2-[2-(6-methyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]carbamate

C26H28ClF3N6O3 — CID 123909354

IUPAC2,2,2-trifluoroethyl N-[4-chloro-2-[2-(6-methyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]carbamate
SMILESCc1cn2nc(C3CCCCN3C(=O)c3cc(Cl)ccc3NC(=O)OCC(F)(F)F)cc2nc1N1CCCC1
InChIInChI=1S/C26H28ClF3N6O3/c1-16-14-36-22(32-23(16)34-9-4-5-10-34)13-20(33-36)21-6-2-3-11-35(21)24(37)18-12-17(27)7-8-19(18)31-25(38)39-15-26(28,29)30/h7-8,12-14,21H,2-6,9-11,15H2,1H3,(H,31,38)
InChIKeyIWBCMUCWDRKKAN-UHFFFAOYSA-N
MW565.00 g/mol
LogP5.77
Rot. Bonds5

About 2,2,2-trifluoroethyl N-[4-chloro-2-[2-(6-methyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]carbamate

2,2,2-trifluoroethyl N-[4-chloro-2-[2-(6-methyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]carbamate (PubChem CID 123909354) has the molecular formula C26H28ClF3N6O3 and a molecular weight of 565.00 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[4-chloro-2-[2-(6-methyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[4-chloro-2-[2-(6-methyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]carbamate
PubChem CID123909354
Molecular FormulaC26H28ClF3N6O3
Molecular Weight565.00 g/mol
Exact Mass564.19
IUPAC Name2,2,2-trifluoroethyl N-[4-chloro-2-[2-(6-methyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]carbamate
SMILESCc1cn2nc(C3CCCCN3C(=O)c3cc(Cl)ccc3NC(=O)OCC(F)(F)F)cc2nc1N1CCCC1
InChIInChI=1S/C26H28ClF3N6O3/c1-16-14-36-22(32-23(16)34-9-4-5-10-34)13-20(33-36)21-6-2-3-11-35(21)24(37)18-12-17(27)7-8-19(18)31-25(38)39-15-26(28,29)30/h7-8,12-14,21H,2-6,9-11,15H2,1H3,(H,31,38)
InChIKeyIWBCMUCWDRKKAN-UHFFFAOYSA-N
XLogP5.77
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.00
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2,2,2-trifluoroethyl N-[4-chloro-2-[2-(6-methyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]carbamate with MolForge

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Related Compounds

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CID 56598769
N-[4-chloro-2-[(2S)-2-[5-[(3S)-3-cyanopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
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CID 155534129
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7-(3-(3-(4-chloro-3-(trifluoromethyl)phenyl)ureido)phenyl)-N-(2-morpholinoethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
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N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 56597828
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N-[4-chloro-2-[(2S)-2-[5-(3-fluoroazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 58029505
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CID 58029553
N-[4-chloro-2-[(2S)-2-(6-methyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 58029619

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[4-chloro-2-[2-(6-methyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[4-chloro-2-[2-(6-methyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]carbamate (CID 123909354) is 2,2,2-trifluoroethyl N-[4-chloro-2-[2-(6-methyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[4-chloro-2-[2-(6-methyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[4-chloro-2-[2-(6-methyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]carbamate is Cc1cn2nc(C3CCCCN3C(=O)c3cc(Cl)ccc3NC(=O)OCC(F)(F)F)cc2nc1N1CCCC1.
What is the InChIKey of 2,2,2-trifluoroethyl N-[4-chloro-2-[2-(6-methyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]carbamate?
The InChIKey is IWBCMUCWDRKKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF3N6O3/c1-16-14-36-22(32-23(16)34-9-4-5-10-34)13-20(33-36)21-6-2-3-11-35(21)24(37)18-12-17(27)7-8-19(18)31-25(38)39-15-26(28,29)30/h7-8,12-14,21H,2-6,9-11,15H2,1H3,(H,31,38).
What are the key properties of 2,2,2-trifluoroethyl N-[4-chloro-2-[2-(6-methyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]carbamate?
2,2,2-trifluoroethyl N-[4-chloro-2-[2-(6-methyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]carbamate has a molecular weight of 565.00 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[4-chloro-2-[2-(6-methyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]carbamate is sourced from PubChem (CID 123909354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).