N-(cyclopropylmethyl)-5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid)

C24H26F9N5O7 — CID 118747074

IUPACN-(cyclopropylmethyl)-5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(NCC1CC1)C1CN(Cc2ccncc2)Cc2ccnn2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N5O.3C2HF3O2/c24-18(20-9-14-1-2-14)16-11-22(10-15-3-6-19-7-4-15)13-17-5-8-21-23(17)12-16;3*3-2(4,5)1(6)7/h3-8,14,16H,1-2,9-13H2,(H,20,24);3*(H,6,7)
InChIKeyWHOATCDBBDBWSY-UHFFFAOYSA-N
MW667.48 g/mol
LogP3.34
Rot. Bonds5

About N-(cyclopropylmethyl)-5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid)

N-(cyclopropylmethyl)-5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 118747074) has the molecular formula C24H26F9N5O7 and a molecular weight of 667.48 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-(cyclopropylmethyl)-5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid)
PubChem CID118747074
Molecular FormulaC24H26F9N5O7
Molecular Weight667.48 g/mol
Exact Mass667.17
IUPAC NameN-(cyclopropylmethyl)-5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(NCC1CC1)C1CN(Cc2ccncc2)Cc2ccnn2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N5O.3C2HF3O2/c24-18(20-9-14-1-2-14)16-11-22(10-15-3-6-19-7-4-15)13-17-5-8-21-23(17)12-16;3*3-2(4,5)1(6)7/h3-8,14,16H,1-2,9-13H2,(H,20,24);3*(H,6,7)
InChIKeyWHOATCDBBDBWSY-UHFFFAOYSA-N
XLogP3.34
TPSA174.95 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.48
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-(cyclopropylmethyl)-5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-(cyclopropylmethyl)-5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid) (CID 118747074) is N-(cyclopropylmethyl)-5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-(cyclopropylmethyl)-5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-(cyclopropylmethyl)-5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid) is O=C(NCC1CC1)C1CN(Cc2ccncc2)Cc2ccnn2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-(cyclopropylmethyl)-5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is WHOATCDBBDBWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O.3C2HF3O2/c24-18(20-9-14-1-2-14)16-11-22(10-15-3-6-19-7-4-15)13-17-5-8-21-23(17)12-16;3*3-2(4,5)1(6)7/h3-8,14,16H,1-2,9-13H2,(H,20,24);3*(H,6,7).
What are the key properties of N-(cyclopropylmethyl)-5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid)?
N-(cyclopropylmethyl)-5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 667.48 g/mol, XLogP of 3.34, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118747074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).