1-(3-amino-1,2-benzoxazol-5-yl)-6-[2-fluoro-4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one

C31H26F4N6O3 — CID 23646163

IUPAC1-(3-amino-1,2-benzoxazol-5-yl)-6-[2-fluoro-4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
SMILESNc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5CN5CC[C@@H](O)C5)cc3F)CC4)cc12
InChIInChI=1S/C31H26F4N6O3/c32-24-13-17(21-4-2-1-3-18(21)15-39-11-9-20(42)16-39)5-7-25(24)40-12-10-22-27(30(40)43)41(37-28(22)31(33,34)35)19-6-8-26-23(14-19)29(36)38-44-26/h1-8,13-14,20,42H,9-12,15-16H2,(H2,36,38)/t20-/m1/s1
InChIKeyBABFXZTUINNAIF-HXUWFJFHSA-N
MW606.58 g/mol
LogP5.19
Rot. Bonds5

About 1-(3-amino-1,2-benzoxazol-5-yl)-6-[2-fluoro-4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one

1-(3-amino-1,2-benzoxazol-5-yl)-6-[2-fluoro-4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one (PubChem CID 23646163) has the molecular formula C31H26F4N6O3 and a molecular weight of 606.58 g/mol. Its IUPAC name is 1-(3-amino-1,2-benzoxazol-5-yl)-6-[2-fluoro-4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one.

Molecular Properties

Compound Name1-(3-amino-1,2-benzoxazol-5-yl)-6-[2-fluoro-4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
PubChem CID23646163
Molecular FormulaC31H26F4N6O3
Molecular Weight606.58 g/mol
Exact Mass606.20
IUPAC Name1-(3-amino-1,2-benzoxazol-5-yl)-6-[2-fluoro-4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
SMILESNc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5CN5CC[C@@H](O)C5)cc3F)CC4)cc12
InChIInChI=1S/C31H26F4N6O3/c32-24-13-17(21-4-2-1-3-18(21)15-39-11-9-20(42)16-39)5-7-25(24)40-12-10-22-27(30(40)43)41(37-28(22)31(33,34)35)19-6-8-26-23(14-19)29(36)38-44-26/h1-8,13-14,20,42H,9-12,15-16H2,(H2,36,38)/t20-/m1/s1
InChIKeyBABFXZTUINNAIF-HXUWFJFHSA-N
XLogP5.19
TPSA113.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.58
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-6-[2-fluoro-4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?
The IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-6-[2-fluoro-4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one (CID 23646163) is 1-(3-amino-1,2-benzoxazol-5-yl)-6-[2-fluoro-4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one.
What is the SMILES notation for 1-(3-amino-1,2-benzoxazol-5-yl)-6-[2-fluoro-4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?
The canonical SMILES for 1-(3-amino-1,2-benzoxazol-5-yl)-6-[2-fluoro-4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one is Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5CN5CC[C@@H](O)C5)cc3F)CC4)cc12.
What is the InChIKey of 1-(3-amino-1,2-benzoxazol-5-yl)-6-[2-fluoro-4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?
The InChIKey is BABFXZTUINNAIF-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H26F4N6O3/c32-24-13-17(21-4-2-1-3-18(21)15-39-11-9-20(42)16-39)5-7-25(24)40-12-10-22-27(30(40)43)41(37-28(22)31(33,34)35)19-6-8-26-23(14-19)29(36)38-44-26/h1-8,13-14,20,42H,9-12,15-16H2,(H2,36,38)/t20-/m1/s1.
What are the key properties of 1-(3-amino-1,2-benzoxazol-5-yl)-6-[2-fluoro-4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?
1-(3-amino-1,2-benzoxazol-5-yl)-6-[2-fluoro-4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one has a molecular weight of 606.58 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-1,2-benzoxazol-5-yl)-6-[2-fluoro-4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one is sourced from PubChem (CID 23646163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).