2,2,2-trifluoroethyl N-[4-chloro-2-[(2S)-2-[5-[(3S)-3-ethylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]carbamate

C28H32ClF3N6O3 — CID 118885560

IUPAC2,2,2-trifluoroethyl N-[4-chloro-2-[(2S)-2-[5-[(3S)-3-ethylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]carbamate
SMILESCC[C@H]1CCN(c2nc3cc([C@@H]4CCCCN4C(=O)c4cc(Cl)ccc4NC(=O)OCC(F)(F)F)nn3cc2C)C1
InChIInChI=1S/C28H32ClF3N6O3/c1-3-18-9-11-36(15-18)25-17(2)14-38-24(34-25)13-22(35-38)23-6-4-5-10-37(23)26(39)20-12-19(29)7-8-21(20)33-27(40)41-16-28(30,31)32/h7-8,12-14,18,23H,3-6,9-11,15-16H2,1-2H3,(H,33,40)/t18-,23-/m0/s1
InChIKeyXFGOWABZBJOVKQ-MBSDFSHPSA-N
MW593.05 g/mol
LogP6.41
Rot. Bonds6

About 2,2,2-trifluoroethyl N-[4-chloro-2-[(2S)-2-[5-[(3S)-3-ethylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]carbamate

2,2,2-trifluoroethyl N-[4-chloro-2-[(2S)-2-[5-[(3S)-3-ethylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]carbamate (PubChem CID 118885560) has the molecular formula C28H32ClF3N6O3 and a molecular weight of 593.05 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[4-chloro-2-[(2S)-2-[5-[(3S)-3-ethylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[4-chloro-2-[(2S)-2-[5-[(3S)-3-ethylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]carbamate
PubChem CID118885560
Molecular FormulaC28H32ClF3N6O3
Molecular Weight593.05 g/mol
Exact Mass592.22
IUPAC Name2,2,2-trifluoroethyl N-[4-chloro-2-[(2S)-2-[5-[(3S)-3-ethylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]carbamate
SMILESCC[C@H]1CCN(c2nc3cc([C@@H]4CCCCN4C(=O)c4cc(Cl)ccc4NC(=O)OCC(F)(F)F)nn3cc2C)C1
InChIInChI=1S/C28H32ClF3N6O3/c1-3-18-9-11-36(15-18)25-17(2)14-38-24(34-25)13-22(35-38)23-6-4-5-10-37(23)26(39)20-12-19(29)7-8-21(20)33-27(40)41-16-28(30,31)32/h7-8,12-14,18,23H,3-6,9-11,15-16H2,1-2H3,(H,33,40)/t18-,23-/m0/s1
InChIKeyXFGOWABZBJOVKQ-MBSDFSHPSA-N
XLogP6.41
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.05
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2,2,2-trifluoroethyl N-[4-chloro-2-[(2S)-2-[5-[(3S)-3-ethylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[4-chloro-2-[(2S)-2-[5-[(3S)-3-ethylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[4-chloro-2-[(2S)-2-[5-[(3S)-3-ethylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]carbamate (CID 118885560) is 2,2,2-trifluoroethyl N-[4-chloro-2-[(2S)-2-[5-[(3S)-3-ethylpyrrolidin-1-yl]-6-methylpyrazolo[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-[(2S)-2-[5-[(3S)-3-ethylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[4-chloro-2-[(2S)-2-[5-[(3S)-3-ethylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]carbamate is CC[C@H]1CCN(c2nc3cc([C@@H]4CCCCN4C(=O)c4cc(Cl)ccc4NC(=O)OCC(F)(F)F)nn3cc2C)C1.
What is the InChIKey of 2,2,2-trifluoroethyl N-[4-chloro-2-[(2S)-2-[5-[(3S)-3-ethylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]carbamate?
The InChIKey is XFGOWABZBJOVKQ-MBSDFSHPSA-N. The full InChI is InChI=1S/C28H32ClF3N6O3/c1-3-18-9-11-36(15-18)25-17(2)14-38-24(34-25)13-22(35-38)23-6-4-5-10-37(23)26(39)20-12-19(29)7-8-21(20)33-27(40)41-16-28(30,31)32/h7-8,12-14,18,23H,3-6,9-11,15-16H2,1-2H3,(H,33,40)/t18-,23-/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl N-[4-chloro-2-[(2S)-2-[5-[(3S)-3-ethylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]carbamate?
2,2,2-trifluoroethyl N-[4-chloro-2-[(2S)-2-[5-[(3S)-3-ethylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]carbamate has a molecular weight of 593.05 g/mol, XLogP of 6.41, 6 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-[(2S)-2-[5-[(3S)-3-ethylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]carbamate is sourced from PubChem (CID 118885560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).