N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-4-yl]-3-(trifluoromethyl)benzamide

C24H23F3N4O — CID 177050002

IUPACN-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-4-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(N[C@H]1CCCCc2nn(-c3ccnc(C4CC4)c3)cc21)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H23F3N4O/c25-24(26,27)17-5-3-4-16(12-17)23(32)29-20-6-1-2-7-21-19(20)14-31(30-21)18-10-11-28-22(13-18)15-8-9-15/h3-5,10-15,20H,1-2,6-9H2,(H,29,32)/t20-/m0/s1
InChIKeyBHCNQPPUINGMSF-FQEVSTJZSA-N
MW440.47 g/mol
LogP5.36
Rot. Bonds4

About N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-4-yl]-3-(trifluoromethyl)benzamide

N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-4-yl]-3-(trifluoromethyl)benzamide (PubChem CID 177050002) has the molecular formula C24H23F3N4O and a molecular weight of 440.47 g/mol. Its IUPAC name is N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-4-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-4-yl]-3-(trifluoromethyl)benzamide
PubChem CID177050002
Molecular FormulaC24H23F3N4O
Molecular Weight440.47 g/mol
Exact Mass440.18
IUPAC NameN-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-4-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(N[C@H]1CCCCc2nn(-c3ccnc(C4CC4)c3)cc21)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H23F3N4O/c25-24(26,27)17-5-3-4-16(12-17)23(32)29-20-6-1-2-7-21-19(20)14-31(30-21)18-10-11-28-22(13-18)15-8-9-15/h3-5,10-15,20H,1-2,6-9H2,(H,29,32)/t20-/m0/s1
InChIKeyBHCNQPPUINGMSF-FQEVSTJZSA-N
XLogP5.36
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.47
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-4-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-4-yl]-3-(trifluoromethyl)benzamide (CID 177050002) is N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-4-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-4-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-4-yl]-3-(trifluoromethyl)benzamide is O=C(N[C@H]1CCCCc2nn(-c3ccnc(C4CC4)c3)cc21)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-4-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is BHCNQPPUINGMSF-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H23F3N4O/c25-24(26,27)17-5-3-4-16(12-17)23(32)29-20-6-1-2-7-21-19(20)14-31(30-21)18-10-11-28-22(13-18)15-8-9-15/h3-5,10-15,20H,1-2,6-9H2,(H,29,32)/t20-/m0/s1.
What are the key properties of N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-4-yl]-3-(trifluoromethyl)benzamide?
N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-4-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 440.47 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-4-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 177050002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).