2-fluoro-5-[(1R,2R)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]-N-(pyridin-3-ylmethyl)benzamide

C27H22FN3O2 — CID 161481362

IUPAC2-fluoro-5-[(1R,2R)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]-N-(pyridin-3-ylmethyl)benzamide
SMILESO=C(NCc1cccnc1)c1cc([C@@H]2C[C@H]2C(=O)Cc2ccc3cnccc3c2)ccc1F
InChIInChI=1S/C27H22FN3O2/c28-25-6-5-20(12-24(25)27(33)31-15-18-2-1-8-29-14-18)22-13-23(22)26(32)11-17-3-4-21-16-30-9-7-19(21)10-17/h1-10,12,14,16,22-23H,11,13,15H2,(H,31,33)/t22-,23+/m0/s1
InChIKeyWEJXNFLNZDPRRT-XZOQPEGZSA-N
MW439.49 g/mol
LogP4.61
Rot. Bonds7

About 2-fluoro-5-[(1R,2R)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]-N-(pyridin-3-ylmethyl)benzamide

2-fluoro-5-[(1R,2R)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 161481362) has the molecular formula C27H22FN3O2 and a molecular weight of 439.49 g/mol. Its IUPAC name is 2-fluoro-5-[(1R,2R)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-5-[(1R,2R)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]-N-(pyridin-3-ylmethyl)benzamide
PubChem CID161481362
Molecular FormulaC27H22FN3O2
Molecular Weight439.49 g/mol
Exact Mass439.17
IUPAC Name2-fluoro-5-[(1R,2R)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]-N-(pyridin-3-ylmethyl)benzamide
SMILESO=C(NCc1cccnc1)c1cc([C@@H]2C[C@H]2C(=O)Cc2ccc3cnccc3c2)ccc1F
InChIInChI=1S/C27H22FN3O2/c28-25-6-5-20(12-24(25)27(33)31-15-18-2-1-8-29-14-18)22-13-23(22)26(32)11-17-3-4-21-16-30-9-7-19(21)10-17/h1-10,12,14,16,22-23H,11,13,15H2,(H,31,33)/t22-,23+/m0/s1
InChIKeyWEJXNFLNZDPRRT-XZOQPEGZSA-N
XLogP4.61
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(1R,2R)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 2-fluoro-5-[(1R,2R)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]-N-(pyridin-3-ylmethyl)benzamide (CID 161481362) is 2-fluoro-5-[(1R,2R)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 2-fluoro-5-[(1R,2R)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 2-fluoro-5-[(1R,2R)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]-N-(pyridin-3-ylmethyl)benzamide is O=C(NCc1cccnc1)c1cc([C@@H]2C[C@H]2C(=O)Cc2ccc3cnccc3c2)ccc1F.
What is the InChIKey of 2-fluoro-5-[(1R,2R)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is WEJXNFLNZDPRRT-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H22FN3O2/c28-25-6-5-20(12-24(25)27(33)31-15-18-2-1-8-29-14-18)22-13-23(22)26(32)11-17-3-4-21-16-30-9-7-19(21)10-17/h1-10,12,14,16,22-23H,11,13,15H2,(H,31,33)/t22-,23+/m0/s1.
What are the key properties of 2-fluoro-5-[(1R,2R)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]-N-(pyridin-3-ylmethyl)benzamide?
2-fluoro-5-[(1R,2R)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 439.49 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(1R,2R)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 161481362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).