6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2,3-dihydroisoindol-1-one

C34H32F2N6O2 — CID 166493629

IUPAC6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2,3-dihydroisoindol-1-one
SMILESCn1c(-c2cc3ccc(-c4ccc5c(c4)C(=O)NC5)cc3n2CC2CC2)nc2cc(C(=O)N3C[C@H](N)C[C@@H](F)C3)cc(F)c21
InChIInChI=1S/C34H32F2N6O2/c1-40-31-27(36)9-23(34(44)41-16-24(35)13-25(37)17-41)10-28(31)39-32(40)30-12-21-6-4-20(11-29(21)42(30)15-18-2-3-18)19-5-7-22-14-38-33(43)26(22)8-19/h4-12,18,24-25H,2-3,13-17,37H2,1H3,(H,38,43)/t24-,25-/m1/s1
InChIKeyPYOWCONUPBTAEK-JWQCQUIFSA-N
MW594.67 g/mol
LogP5.17
Rot. Bonds5

About 6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2,3-dihydroisoindol-1-one

6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2,3-dihydroisoindol-1-one (PubChem CID 166493629) has the molecular formula C34H32F2N6O2 and a molecular weight of 594.67 g/mol. Its IUPAC name is 6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2,3-dihydroisoindol-1-one
PubChem CID166493629
Molecular FormulaC34H32F2N6O2
Molecular Weight594.67 g/mol
Exact Mass594.26
IUPAC Name6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2,3-dihydroisoindol-1-one
SMILESCn1c(-c2cc3ccc(-c4ccc5c(c4)C(=O)NC5)cc3n2CC2CC2)nc2cc(C(=O)N3C[C@H](N)C[C@@H](F)C3)cc(F)c21
InChIInChI=1S/C34H32F2N6O2/c1-40-31-27(36)9-23(34(44)41-16-24(35)13-25(37)17-41)10-28(31)39-32(40)30-12-21-6-4-20(11-29(21)42(30)15-18-2-3-18)19-5-7-22-14-38-33(43)26(22)8-19/h4-12,18,24-25H,2-3,13-17,37H2,1H3,(H,38,43)/t24-,25-/m1/s1
InChIKeyPYOWCONUPBTAEK-JWQCQUIFSA-N
XLogP5.17
TPSA98.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.67
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2,3-dihydroisoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2,3-dihydroisoindol-1-one (CID 166493629) is 6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2,3-dihydroisoindol-1-one is Cn1c(-c2cc3ccc(-c4ccc5c(c4)C(=O)NC5)cc3n2CC2CC2)nc2cc(C(=O)N3C[C@H](N)C[C@@H](F)C3)cc(F)c21.
What is the InChIKey of 6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2,3-dihydroisoindol-1-one?
The InChIKey is PYOWCONUPBTAEK-JWQCQUIFSA-N. The full InChI is InChI=1S/C34H32F2N6O2/c1-40-31-27(36)9-23(34(44)41-16-24(35)13-25(37)17-41)10-28(31)39-32(40)30-12-21-6-4-20(11-29(21)42(30)15-18-2-3-18)19-5-7-22-14-38-33(43)26(22)8-19/h4-12,18,24-25H,2-3,13-17,37H2,1H3,(H,38,43)/t24-,25-/m1/s1.
What are the key properties of 6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2,3-dihydroisoindol-1-one?
6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 594.67 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 166493629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).