3-[5-[(4-bromo-2-chlorophenyl)methyl]-6-[2-(cyclopropylmethoxy)acetyl]-4-fluorobenzimidazol-1-yl]-N-(pyridin-2-ylmethyl)propanamide

C29H27BrClFN4O3 — CID 58324211

IUPAC3-[5-[(4-bromo-2-chlorophenyl)methyl]-6-[2-(cyclopropylmethoxy)acetyl]-4-fluorobenzimidazol-1-yl]-N-(pyridin-2-ylmethyl)propanamide
SMILESO=C(CCn1cnc2c(F)c(Cc3ccc(Br)cc3Cl)c(C(=O)COCC3CC3)cc21)NCc1ccccn1
InChIInChI=1S/C29H27BrClFN4O3/c30-20-7-6-19(24(31)12-20)11-23-22(26(37)16-39-15-18-4-5-18)13-25-29(28(23)32)35-17-36(25)10-8-27(38)34-14-21-3-1-2-9-33-21/h1-3,6-7,9,12-13,17-18H,4-5,8,10-11,14-16H2,(H,34,38)
InChIKeyWYRQNOGLTOCZRZ-UHFFFAOYSA-N
MW613.92 g/mol
LogP5.89
Rot. Bonds12

About 3-[5-[(4-bromo-2-chlorophenyl)methyl]-6-[2-(cyclopropylmethoxy)acetyl]-4-fluorobenzimidazol-1-yl]-N-(pyridin-2-ylmethyl)propanamide

3-[5-[(4-bromo-2-chlorophenyl)methyl]-6-[2-(cyclopropylmethoxy)acetyl]-4-fluorobenzimidazol-1-yl]-N-(pyridin-2-ylmethyl)propanamide (PubChem CID 58324211) has the molecular formula C29H27BrClFN4O3 and a molecular weight of 613.92 g/mol. Its IUPAC name is 3-[5-[(4-bromo-2-chlorophenyl)methyl]-6-[2-(cyclopropylmethoxy)acetyl]-4-fluorobenzimidazol-1-yl]-N-(pyridin-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[5-[(4-bromo-2-chlorophenyl)methyl]-6-[2-(cyclopropylmethoxy)acetyl]-4-fluorobenzimidazol-1-yl]-N-(pyridin-2-ylmethyl)propanamide
PubChem CID58324211
Molecular FormulaC29H27BrClFN4O3
Molecular Weight613.92 g/mol
Exact Mass612.09
IUPAC Name3-[5-[(4-bromo-2-chlorophenyl)methyl]-6-[2-(cyclopropylmethoxy)acetyl]-4-fluorobenzimidazol-1-yl]-N-(pyridin-2-ylmethyl)propanamide
SMILESO=C(CCn1cnc2c(F)c(Cc3ccc(Br)cc3Cl)c(C(=O)COCC3CC3)cc21)NCc1ccccn1
InChIInChI=1S/C29H27BrClFN4O3/c30-20-7-6-19(24(31)12-20)11-23-22(26(37)16-39-15-18-4-5-18)13-25-29(28(23)32)35-17-36(25)10-8-27(38)34-14-21-3-1-2-9-33-21/h1-3,6-7,9,12-13,17-18H,4-5,8,10-11,14-16H2,(H,34,38)
InChIKeyWYRQNOGLTOCZRZ-UHFFFAOYSA-N
XLogP5.89
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.92
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-bromo-2-chlorophenyl)methyl]-6-[2-(cyclopropylmethoxy)acetyl]-4-fluorobenzimidazol-1-yl]-N-(pyridin-2-ylmethyl)propanamide?
The IUPAC name of 3-[5-[(4-bromo-2-chlorophenyl)methyl]-6-[2-(cyclopropylmethoxy)acetyl]-4-fluorobenzimidazol-1-yl]-N-(pyridin-2-ylmethyl)propanamide (CID 58324211) is 3-[5-[(4-bromo-2-chlorophenyl)methyl]-6-[2-(cyclopropylmethoxy)acetyl]-4-fluorobenzimidazol-1-yl]-N-(pyridin-2-ylmethyl)propanamide.
What is the SMILES notation for 3-[5-[(4-bromo-2-chlorophenyl)methyl]-6-[2-(cyclopropylmethoxy)acetyl]-4-fluorobenzimidazol-1-yl]-N-(pyridin-2-ylmethyl)propanamide?
The canonical SMILES for 3-[5-[(4-bromo-2-chlorophenyl)methyl]-6-[2-(cyclopropylmethoxy)acetyl]-4-fluorobenzimidazol-1-yl]-N-(pyridin-2-ylmethyl)propanamide is O=C(CCn1cnc2c(F)c(Cc3ccc(Br)cc3Cl)c(C(=O)COCC3CC3)cc21)NCc1ccccn1.
What is the InChIKey of 3-[5-[(4-bromo-2-chlorophenyl)methyl]-6-[2-(cyclopropylmethoxy)acetyl]-4-fluorobenzimidazol-1-yl]-N-(pyridin-2-ylmethyl)propanamide?
The InChIKey is WYRQNOGLTOCZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrClFN4O3/c30-20-7-6-19(24(31)12-20)11-23-22(26(37)16-39-15-18-4-5-18)13-25-29(28(23)32)35-17-36(25)10-8-27(38)34-14-21-3-1-2-9-33-21/h1-3,6-7,9,12-13,17-18H,4-5,8,10-11,14-16H2,(H,34,38).
What are the key properties of 3-[5-[(4-bromo-2-chlorophenyl)methyl]-6-[2-(cyclopropylmethoxy)acetyl]-4-fluorobenzimidazol-1-yl]-N-(pyridin-2-ylmethyl)propanamide?
3-[5-[(4-bromo-2-chlorophenyl)methyl]-6-[2-(cyclopropylmethoxy)acetyl]-4-fluorobenzimidazol-1-yl]-N-(pyridin-2-ylmethyl)propanamide has a molecular weight of 613.92 g/mol, XLogP of 5.89, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-bromo-2-chlorophenyl)methyl]-6-[2-(cyclopropylmethoxy)acetyl]-4-fluorobenzimidazol-1-yl]-N-(pyridin-2-ylmethyl)propanamide is sourced from PubChem (CID 58324211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).