3-cyclopropyl-8-fluoro-5-[(3-fluoroazetidin-1-yl)-hydroxymethyl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide

C29H31F2N9O2 — CID 139310170

IUPAC3-cyclopropyl-8-fluoro-5-[(3-fluoroazetidin-1-yl)-hydroxymethyl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(cc2F)CN(C(O)N2CC(F)C2)Cc2c(C4CC4)ncn2-3)n1
InChIInChI=1S/C29H31F2N9O2/c1-16(2)39-15-33-36-27(39)22-4-3-5-25(34-22)35-28(41)20-9-23-18(8-21(20)31)10-37(29(42)38-11-19(30)12-38)13-24-26(17-6-7-17)32-14-40(23)24/h3-5,8-9,14-17,19,29,42H,6-7,10-13H2,1-2H3,(H,34,35,41)
InChIKeyCQJRWJAAIKJGMQ-UHFFFAOYSA-N
MW575.62 g/mol
LogP3.62
Rot. Bonds7

About 3-cyclopropyl-8-fluoro-5-[(3-fluoroazetidin-1-yl)-hydroxymethyl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide

3-cyclopropyl-8-fluoro-5-[(3-fluoroazetidin-1-yl)-hydroxymethyl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide (PubChem CID 139310170) has the molecular formula C29H31F2N9O2 and a molecular weight of 575.62 g/mol. Its IUPAC name is 3-cyclopropyl-8-fluoro-5-[(3-fluoroazetidin-1-yl)-hydroxymethyl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide.

Molecular Properties

Compound Name3-cyclopropyl-8-fluoro-5-[(3-fluoroazetidin-1-yl)-hydroxymethyl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide
PubChem CID139310170
Molecular FormulaC29H31F2N9O2
Molecular Weight575.62 g/mol
Exact Mass575.26
IUPAC Name3-cyclopropyl-8-fluoro-5-[(3-fluoroazetidin-1-yl)-hydroxymethyl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(cc2F)CN(C(O)N2CC(F)C2)Cc2c(C4CC4)ncn2-3)n1
InChIInChI=1S/C29H31F2N9O2/c1-16(2)39-15-33-36-27(39)22-4-3-5-25(34-22)35-28(41)20-9-23-18(8-21(20)31)10-37(29(42)38-11-19(30)12-38)13-24-26(17-6-7-17)32-14-40(23)24/h3-5,8-9,14-17,19,29,42H,6-7,10-13H2,1-2H3,(H,34,35,41)
InChIKeyCQJRWJAAIKJGMQ-UHFFFAOYSA-N
XLogP3.62
TPSA117.23 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.62
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-8-fluoro-5-[(3-fluoroazetidin-1-yl)-hydroxymethyl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide?
The IUPAC name of 3-cyclopropyl-8-fluoro-5-[(3-fluoroazetidin-1-yl)-hydroxymethyl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide (CID 139310170) is 3-cyclopropyl-8-fluoro-5-[(3-fluoroazetidin-1-yl)-hydroxymethyl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide.
What is the SMILES notation for 3-cyclopropyl-8-fluoro-5-[(3-fluoroazetidin-1-yl)-hydroxymethyl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide?
The canonical SMILES for 3-cyclopropyl-8-fluoro-5-[(3-fluoroazetidin-1-yl)-hydroxymethyl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide is CC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(cc2F)CN(C(O)N2CC(F)C2)Cc2c(C4CC4)ncn2-3)n1.
What is the InChIKey of 3-cyclopropyl-8-fluoro-5-[(3-fluoroazetidin-1-yl)-hydroxymethyl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide?
The InChIKey is CQJRWJAAIKJGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N9O2/c1-16(2)39-15-33-36-27(39)22-4-3-5-25(34-22)35-28(41)20-9-23-18(8-21(20)31)10-37(29(42)38-11-19(30)12-38)13-24-26(17-6-7-17)32-14-40(23)24/h3-5,8-9,14-17,19,29,42H,6-7,10-13H2,1-2H3,(H,34,35,41).
What are the key properties of 3-cyclopropyl-8-fluoro-5-[(3-fluoroazetidin-1-yl)-hydroxymethyl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide?
3-cyclopropyl-8-fluoro-5-[(3-fluoroazetidin-1-yl)-hydroxymethyl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide has a molecular weight of 575.62 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-8-fluoro-5-[(3-fluoroazetidin-1-yl)-hydroxymethyl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide is sourced from PubChem (CID 139310170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).