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4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methyl-1-benzofuran-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2-fluorobenzamide

C34H32F2N4O3 — CID 156829297

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methyl-1-benzofuran-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2-fluorobenzamide
SMILESCc1c(-c2cc3ccc(-c4ccc(C(N)=O)c(F)c4)cc3n2CC2CC2)oc2cc(C(=O)N3C[C@H](N)C[C@@H](F)C3)ccc12
InChIInChI=1S/C34H32F2N4O3/c1-18-26-8-7-23(34(42)39-16-24(35)14-25(37)17-39)13-31(26)43-32(18)30-12-22-5-4-21(11-29(22)40(30)15-19-2-3-19)20-6-9-27(33(38)41)28(36)10-20/h4-13,19,24-25H,2-3,14-17,37H2,1H3,(H2,38,41)/t24-,25-/m1/s1
InChIKeyNSBMKRUFBCWBQW-JWQCQUIFSA-N
MW582.65 g/mol
LogP6.19
Rot. Bonds6

About 4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methyl-1-benzofuran-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2-fluorobenzamide

4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methyl-1-benzofuran-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2-fluorobenzamide (PubChem CID 156829297) has the molecular formula C34H32F2N4O3 and a molecular weight of 582.65 g/mol. Its IUPAC name is 4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methyl-1-benzofuran-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methyl-1-benzofuran-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2-fluorobenzamide
PubChem CID156829297
Molecular FormulaC34H32F2N4O3
Molecular Weight582.65 g/mol
Exact Mass582.24
IUPAC Name4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methyl-1-benzofuran-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2-fluorobenzamide
SMILESCc1c(-c2cc3ccc(-c4ccc(C(N)=O)c(F)c4)cc3n2CC2CC2)oc2cc(C(=O)N3C[C@H](N)C[C@@H](F)C3)ccc12
InChIInChI=1S/C34H32F2N4O3/c1-18-26-8-7-23(34(42)39-16-24(35)14-25(37)17-39)13-31(26)43-32(18)30-12-22-5-4-21(11-29(22)40(30)15-19-2-3-19)20-6-9-27(33(38)41)28(36)10-20/h4-13,19,24-25H,2-3,14-17,37H2,1H3,(H2,38,41)/t24-,25-/m1/s1
InChIKeyNSBMKRUFBCWBQW-JWQCQUIFSA-N
XLogP6.19
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.65
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methyl-1-benzofuran-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2-fluorobenzamide?
The IUPAC name of 4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methyl-1-benzofuran-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2-fluorobenzamide (CID 156829297) is 4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methyl-1-benzofuran-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2-fluorobenzamide.
What is the SMILES notation for 4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methyl-1-benzofuran-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2-fluorobenzamide?
The canonical SMILES for 4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methyl-1-benzofuran-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2-fluorobenzamide is Cc1c(-c2cc3ccc(-c4ccc(C(N)=O)c(F)c4)cc3n2CC2CC2)oc2cc(C(=O)N3C[C@H](N)C[C@@H](F)C3)ccc12.
What is the InChIKey of 4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methyl-1-benzofuran-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2-fluorobenzamide?
The InChIKey is NSBMKRUFBCWBQW-JWQCQUIFSA-N. The full InChI is InChI=1S/C34H32F2N4O3/c1-18-26-8-7-23(34(42)39-16-24(35)14-25(37)17-39)13-31(26)43-32(18)30-12-22-5-4-21(11-29(22)40(30)15-19-2-3-19)20-6-9-27(33(38)41)28(36)10-20/h4-13,19,24-25H,2-3,14-17,37H2,1H3,(H2,38,41)/t24-,25-/m1/s1.
What are the key properties of 4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methyl-1-benzofuran-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2-fluorobenzamide?
4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methyl-1-benzofuran-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2-fluorobenzamide has a molecular weight of 582.65 g/mol, XLogP of 6.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methyl-1-benzofuran-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2-fluorobenzamide is sourced from PubChem (CID 156829297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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