(3S)-3-[[5-[3-(2-cyclopropylpyrimidin-5-yl)-1-pyridin-3-ylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C32H23FN10O2 — CID 155139692

About (3S)-3-[[5-[3-(2-cyclopropylpyrimidin-5-yl)-1-pyridin-3-ylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

(3S)-3-[[5-[3-(2-cyclopropylpyrimidin-5-yl)-1-pyridin-3-ylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 155139692) has the molecular formula C32H23FN10O2 and a molecular weight of 598.60 g/mol. Its IUPAC name is (3S)-3-[[5-[3-(2-cyclopropylpyrimidin-5-yl)-1-pyridin-3-ylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

• Compound Name: (3S)-3-[[5-[3-(2-cyclopropylpyrimidin-5-yl)-1-pyridin-3-ylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
• PubChem CID: 155139692
• Molecular Formula: C32H23FN10O2
• Molecular Weight: 598.60 g/mol
• Exact Mass: 598.20
• IUPAC Name: (3S)-3-[[5-[3-(2-cyclopropylpyrimidin-5-yl)-1-pyridin-3-ylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
• SMILES: O=C1Nc2c(F)cccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2cn(-c3cccnc3)nc2-c2cnc(C3CC3)nc2)o1
• InChI: InChI=1S/C32H23FN10O2/c33-24-10-4-9-22-25(18-6-2-1-3-7-18)37-29(30(44)38-27(22)24)39-32-41-40-31(45-32)23-17-43(21-8-5-13-34-16-21)42-26(23)20-14-35-28(36-15-20)19-11-12-19/h1-10,13-17,19,29H,11-12H2,(H,38,44)(H,39,41)/t29-/m1/s1
• InChIKey: AALPYCPTEKCYMH-GDLZYMKVSA-N
• XLogP: 5.02
• TPSA: 148.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	598.60
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[3-(2-cyclopropylpyrimidin-5-yl)-1-pyridin-3-ylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

The IUPAC name of (3S)-3-[[5-[3-(2-cyclopropylpyrimidin-5-yl)-1-pyridin-3-ylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 155139692) is (3S)-3-[[5-[3-(2-cyclopropylpyrimidin-5-yl)-1-pyridin-3-ylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

What is the SMILES notation for (3S)-3-[[5-[3-(2-cyclopropylpyrimidin-5-yl)-1-pyridin-3-ylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

The canonical SMILES for (3S)-3-[[5-[3-(2-cyclopropylpyrimidin-5-yl)-1-pyridin-3-ylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1Nc2c(F)cccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2cn(-c3cccnc3)nc2-c2cnc(C3CC3)nc2)o1.

What is the InChIKey of (3S)-3-[[5-[3-(2-cyclopropylpyrimidin-5-yl)-1-pyridin-3-ylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

The InChIKey is AALPYCPTEKCYMH-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H23FN10O2/c33-24-10-4-9-22-25(18-6-2-1-3-7-18)37-29(30(44)38-27(22)24)39-32-41-40-31(45-32)23-17-43(21-8-5-13-34-16-21)42-26(23)20-14-35-28(36-15-20)19-11-12-19/h1-10,13-17,19,29H,11-12H2,(H,38,44)(H,39,41)/t29-/m1/s1.

What are the key properties of (3S)-3-[[5-[3-(2-cyclopropylpyrimidin-5-yl)-1-pyridin-3-ylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

(3S)-3-[[5-[3-(2-cyclopropylpyrimidin-5-yl)-1-pyridin-3-ylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 598.60 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[5-[3-(2-cyclopropylpyrimidin-5-yl)-1-pyridin-3-ylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 155139692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).