3-cyano-N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-yl]-5-fluorobenzamide

C24H22FN5O — CID 177050722

IUPAC3-cyano-N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-yl]-5-fluorobenzamide
SMILESN#Cc1cc(F)cc(C(=O)N[C@H]2CCCCn3nc(-c4ccnc(C5CC5)c4)cc32)c1
InChIInChI=1S/C24H22FN5O/c25-19-10-15(14-26)9-18(11-19)24(31)28-20-3-1-2-8-30-23(20)13-22(29-30)17-6-7-27-21(12-17)16-4-5-16/h6-7,9-13,16,20H,1-5,8H2,(H,28,31)/t20-/m0/s1
InChIKeyQGZQXWNADNOHKX-FQEVSTJZSA-N
MW415.47 g/mol
LogP4.49
Rot. Bonds4

About 3-cyano-N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-yl]-5-fluorobenzamide

3-cyano-N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-yl]-5-fluorobenzamide (PubChem CID 177050722) has the molecular formula C24H22FN5O and a molecular weight of 415.47 g/mol. Its IUPAC name is 3-cyano-N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-yl]-5-fluorobenzamide.

Molecular Properties

Compound Name3-cyano-N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-yl]-5-fluorobenzamide
PubChem CID177050722
Molecular FormulaC24H22FN5O
Molecular Weight415.47 g/mol
Exact Mass415.18
IUPAC Name3-cyano-N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-yl]-5-fluorobenzamide
SMILESN#Cc1cc(F)cc(C(=O)N[C@H]2CCCCn3nc(-c4ccnc(C5CC5)c4)cc32)c1
InChIInChI=1S/C24H22FN5O/c25-19-10-15(14-26)9-18(11-19)24(31)28-20-3-1-2-8-30-23(20)13-22(29-30)17-6-7-27-21(12-17)16-4-5-16/h6-7,9-13,16,20H,1-5,8H2,(H,28,31)/t20-/m0/s1
InChIKeyQGZQXWNADNOHKX-FQEVSTJZSA-N
XLogP4.49
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-yl]-5-fluorobenzamide?
The IUPAC name of 3-cyano-N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-yl]-5-fluorobenzamide (CID 177050722) is 3-cyano-N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-yl]-5-fluorobenzamide.
What is the SMILES notation for 3-cyano-N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-yl]-5-fluorobenzamide?
The canonical SMILES for 3-cyano-N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-yl]-5-fluorobenzamide is N#Cc1cc(F)cc(C(=O)N[C@H]2CCCCn3nc(-c4ccnc(C5CC5)c4)cc32)c1.
What is the InChIKey of 3-cyano-N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-yl]-5-fluorobenzamide?
The InChIKey is QGZQXWNADNOHKX-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H22FN5O/c25-19-10-15(14-26)9-18(11-19)24(31)28-20-3-1-2-8-30-23(20)13-22(29-30)17-6-7-27-21(12-17)16-4-5-16/h6-7,9-13,16,20H,1-5,8H2,(H,28,31)/t20-/m0/s1.
What are the key properties of 3-cyano-N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-yl]-5-fluorobenzamide?
3-cyano-N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-yl]-5-fluorobenzamide has a molecular weight of 415.47 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-yl]-5-fluorobenzamide is sourced from PubChem (CID 177050722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).