tert-butyl N-[5-[2-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]acetyl]-2-pyridinyl]carbamate

C26H25ClF3N5O4 — CID 160791769

IUPACtert-butyl N-[5-[2-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]acetyl]-2-pyridinyl]carbamate
SMILESC[C@H]1CN(c2ccc(C(F)(F)F)c(Cl)c2)C(=O)c2c(CC(=O)c3ccc(NC(=O)OC(C)(C)C)nc3)cnn21
InChIInChI=1S/C26H25ClF3N5O4/c1-14-13-34(17-6-7-18(19(27)10-17)26(28,29)30)23(37)22-16(12-32-35(14)22)9-20(36)15-5-8-21(31-11-15)33-24(38)39-25(2,3)4/h5-8,10-12,14H,9,13H2,1-4H3,(H,31,33,38)/t14-/m0/s1
InChIKeyAQPWELXRWHNATM-AWEZNQCLSA-N
MW563.96 g/mol
LogP5.94
Rot. Bonds5

About tert-butyl N-[5-[2-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]acetyl]-2-pyridinyl]carbamate

tert-butyl N-[5-[2-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]acetyl]-2-pyridinyl]carbamate (PubChem CID 160791769) has the molecular formula C26H25ClF3N5O4 and a molecular weight of 563.96 g/mol. Its IUPAC name is tert-butyl N-[5-[2-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]acetyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[2-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]acetyl]-2-pyridinyl]carbamate
PubChem CID160791769
Molecular FormulaC26H25ClF3N5O4
Molecular Weight563.96 g/mol
Exact Mass563.15
IUPAC Nametert-butyl N-[5-[2-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]acetyl]-2-pyridinyl]carbamate
SMILESC[C@H]1CN(c2ccc(C(F)(F)F)c(Cl)c2)C(=O)c2c(CC(=O)c3ccc(NC(=O)OC(C)(C)C)nc3)cnn21
InChIInChI=1S/C26H25ClF3N5O4/c1-14-13-34(17-6-7-18(19(27)10-17)26(28,29)30)23(37)22-16(12-32-35(14)22)9-20(36)15-5-8-21(31-11-15)33-24(38)39-25(2,3)4/h5-8,10-12,14H,9,13H2,1-4H3,(H,31,33,38)/t14-/m0/s1
InChIKeyAQPWELXRWHNATM-AWEZNQCLSA-N
XLogP5.94
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.96
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[5-[2-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]acetyl]-2-pyridinyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[2-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]acetyl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-[2-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]acetyl]-2-pyridinyl]carbamate (CID 160791769) is tert-butyl N-[5-[2-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]acetyl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[2-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]acetyl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[2-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]acetyl]-2-pyridinyl]carbamate is C[C@H]1CN(c2ccc(C(F)(F)F)c(Cl)c2)C(=O)c2c(CC(=O)c3ccc(NC(=O)OC(C)(C)C)nc3)cnn21.
What is the InChIKey of tert-butyl N-[5-[2-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]acetyl]-2-pyridinyl]carbamate?
The InChIKey is AQPWELXRWHNATM-AWEZNQCLSA-N. The full InChI is InChI=1S/C26H25ClF3N5O4/c1-14-13-34(17-6-7-18(19(27)10-17)26(28,29)30)23(37)22-16(12-32-35(14)22)9-20(36)15-5-8-21(31-11-15)33-24(38)39-25(2,3)4/h5-8,10-12,14H,9,13H2,1-4H3,(H,31,33,38)/t14-/m0/s1.
What are the key properties of tert-butyl N-[5-[2-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]acetyl]-2-pyridinyl]carbamate?
tert-butyl N-[5-[2-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]acetyl]-2-pyridinyl]carbamate has a molecular weight of 563.96 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[2-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]acetyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 160791769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).