N-[(1R,2S,3S)-3-hydroxy-2-pyrazol-1-ylcyclobutyl]-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide

C25H21F3N6O2 — CID 157037743

IUPACN-[(1R,2S,3S)-3-hydroxy-2-pyrazol-1-ylcyclobutyl]-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
SMILESCn1cc2c3cc(C(=O)N[C@@H]4C[C@H](O)[C@H]4n4cccn4)ccc3n(-c3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C25H21F3N6O2/c1-32-13-18-17-11-14(24(36)30-19-12-21(35)22(19)33-10-2-9-29-33)3-8-20(17)34(23(18)31-32)16-6-4-15(5-7-16)25(26,27)28/h2-11,13,19,21-22,35H,12H2,1H3,(H,30,36)/t19-,21+,22+/m1/s1
InChIKeyMZOOIAITCVXGSW-HJNYFJLDSA-N
MW494.48 g/mol
LogP3.84
Rot. Bonds4

About N-[(1R,2S,3S)-3-hydroxy-2-pyrazol-1-ylcyclobutyl]-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide

N-[(1R,2S,3S)-3-hydroxy-2-pyrazol-1-ylcyclobutyl]-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide (PubChem CID 157037743) has the molecular formula C25H21F3N6O2 and a molecular weight of 494.48 g/mol. Its IUPAC name is N-[(1R,2S,3S)-3-hydroxy-2-pyrazol-1-ylcyclobutyl]-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S,3S)-3-hydroxy-2-pyrazol-1-ylcyclobutyl]-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
PubChem CID157037743
Molecular FormulaC25H21F3N6O2
Molecular Weight494.48 g/mol
Exact Mass494.17
IUPAC NameN-[(1R,2S,3S)-3-hydroxy-2-pyrazol-1-ylcyclobutyl]-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
SMILESCn1cc2c3cc(C(=O)N[C@@H]4C[C@H](O)[C@H]4n4cccn4)ccc3n(-c3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C25H21F3N6O2/c1-32-13-18-17-11-14(24(36)30-19-12-21(35)22(19)33-10-2-9-29-33)3-8-20(17)34(23(18)31-32)16-6-4-15(5-7-16)25(26,27)28/h2-11,13,19,21-22,35H,12H2,1H3,(H,30,36)/t19-,21+,22+/m1/s1
InChIKeyMZOOIAITCVXGSW-HJNYFJLDSA-N
XLogP3.84
TPSA89.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.48
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3S)-3-hydroxy-2-pyrazol-1-ylcyclobutyl]-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide?
The IUPAC name of N-[(1R,2S,3S)-3-hydroxy-2-pyrazol-1-ylcyclobutyl]-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide (CID 157037743) is N-[(1R,2S,3S)-3-hydroxy-2-pyrazol-1-ylcyclobutyl]-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide.
What is the SMILES notation for N-[(1R,2S,3S)-3-hydroxy-2-pyrazol-1-ylcyclobutyl]-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide?
The canonical SMILES for N-[(1R,2S,3S)-3-hydroxy-2-pyrazol-1-ylcyclobutyl]-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide is Cn1cc2c3cc(C(=O)N[C@@H]4C[C@H](O)[C@H]4n4cccn4)ccc3n(-c3ccc(C(F)(F)F)cc3)c2n1.
What is the InChIKey of N-[(1R,2S,3S)-3-hydroxy-2-pyrazol-1-ylcyclobutyl]-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide?
The InChIKey is MZOOIAITCVXGSW-HJNYFJLDSA-N. The full InChI is InChI=1S/C25H21F3N6O2/c1-32-13-18-17-11-14(24(36)30-19-12-21(35)22(19)33-10-2-9-29-33)3-8-20(17)34(23(18)31-32)16-6-4-15(5-7-16)25(26,27)28/h2-11,13,19,21-22,35H,12H2,1H3,(H,30,36)/t19-,21+,22+/m1/s1.
What are the key properties of N-[(1R,2S,3S)-3-hydroxy-2-pyrazol-1-ylcyclobutyl]-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide?
N-[(1R,2S,3S)-3-hydroxy-2-pyrazol-1-ylcyclobutyl]-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide has a molecular weight of 494.48 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3S)-3-hydroxy-2-pyrazol-1-ylcyclobutyl]-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide is sourced from PubChem (CID 157037743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).