(3S)-N-[4-[(3S)-3-[(2R)-2-amino-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethoxy]pentyl]-5-fluoro-3-pyridinyl]-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanamide

C35H36ClF3N6O2 — CID 118189631

IUPAC(3S)-N-[4-[(3S)-3-[(2R)-2-amino-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethoxy]pentyl]-5-fluoro-3-pyridinyl]-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanamide
SMILESCC[C@@H](CCc1c(F)cncc1NC(=O)C[C@H](c1cncc(F)c1)c1ccc(Cl)c(F)c1)OC[C@H](N)c1nc2cc(C)c(C)cc2[nH]1
InChIInChI=1S/C35H36ClF3N6O2/c1-4-24(47-18-30(40)35-44-31-9-19(2)20(3)10-32(31)45-35)6-7-25-29(39)16-42-17-33(25)43-34(46)13-26(22-11-23(37)15-41-14-22)21-5-8-27(36)28(38)12-21/h5,8-12,14-17,24,26,30H,4,6-7,13,18,40H2,1-3H3,(H,43,46)(H,44,45)/t24-,26-,30-/m0/s1
InChIKeyKEXMAKRJKACBOM-QECWJDIYSA-N
MW665.16 g/mol
LogP7.63
Rot. Bonds13

About (3S)-N-[4-[(3S)-3-[(2R)-2-amino-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethoxy]pentyl]-5-fluoro-3-pyridinyl]-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanamide

(3S)-N-[4-[(3S)-3-[(2R)-2-amino-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethoxy]pentyl]-5-fluoro-3-pyridinyl]-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanamide (PubChem CID 118189631) has the molecular formula C35H36ClF3N6O2 and a molecular weight of 665.16 g/mol. Its IUPAC name is (3S)-N-[4-[(3S)-3-[(2R)-2-amino-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethoxy]pentyl]-5-fluoro-3-pyridinyl]-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanamide.

Molecular Properties

Compound Name(3S)-N-[4-[(3S)-3-[(2R)-2-amino-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethoxy]pentyl]-5-fluoro-3-pyridinyl]-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanamide
PubChem CID118189631
Molecular FormulaC35H36ClF3N6O2
Molecular Weight665.16 g/mol
Exact Mass664.25
IUPAC Name(3S)-N-[4-[(3S)-3-[(2R)-2-amino-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethoxy]pentyl]-5-fluoro-3-pyridinyl]-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanamide
SMILESCC[C@@H](CCc1c(F)cncc1NC(=O)C[C@H](c1cncc(F)c1)c1ccc(Cl)c(F)c1)OC[C@H](N)c1nc2cc(C)c(C)cc2[nH]1
InChIInChI=1S/C35H36ClF3N6O2/c1-4-24(47-18-30(40)35-44-31-9-19(2)20(3)10-32(31)45-35)6-7-25-29(39)16-42-17-33(25)43-34(46)13-26(22-11-23(37)15-41-14-22)21-5-8-27(36)28(38)12-21/h5,8-12,14-17,24,26,30H,4,6-7,13,18,40H2,1-3H3,(H,43,46)(H,44,45)/t24-,26-,30-/m0/s1
InChIKeyKEXMAKRJKACBOM-QECWJDIYSA-N
XLogP7.63
TPSA118.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.16
LogP ≤ 57.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S)-N-[4-[(3S)-3-[(2R)-2-amino-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethoxy]pentyl]-5-fluoro-3-pyridinyl]-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-[(3S)-3-[(2R)-2-amino-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethoxy]pentyl]-5-fluoro-3-pyridinyl]-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanamide?
The IUPAC name of (3S)-N-[4-[(3S)-3-[(2R)-2-amino-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethoxy]pentyl]-5-fluoro-3-pyridinyl]-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanamide (CID 118189631) is (3S)-N-[4-[(3S)-3-[(2R)-2-amino-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethoxy]pentyl]-5-fluoro-3-pyridinyl]-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanamide.
What is the SMILES notation for (3S)-N-[4-[(3S)-3-[(2R)-2-amino-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethoxy]pentyl]-5-fluoro-3-pyridinyl]-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanamide?
The canonical SMILES for (3S)-N-[4-[(3S)-3-[(2R)-2-amino-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethoxy]pentyl]-5-fluoro-3-pyridinyl]-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanamide is CC[C@@H](CCc1c(F)cncc1NC(=O)C[C@H](c1cncc(F)c1)c1ccc(Cl)c(F)c1)OC[C@H](N)c1nc2cc(C)c(C)cc2[nH]1.
What is the InChIKey of (3S)-N-[4-[(3S)-3-[(2R)-2-amino-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethoxy]pentyl]-5-fluoro-3-pyridinyl]-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanamide?
The InChIKey is KEXMAKRJKACBOM-QECWJDIYSA-N. The full InChI is InChI=1S/C35H36ClF3N6O2/c1-4-24(47-18-30(40)35-44-31-9-19(2)20(3)10-32(31)45-35)6-7-25-29(39)16-42-17-33(25)43-34(46)13-26(22-11-23(37)15-41-14-22)21-5-8-27(36)28(38)12-21/h5,8-12,14-17,24,26,30H,4,6-7,13,18,40H2,1-3H3,(H,43,46)(H,44,45)/t24-,26-,30-/m0/s1.
What are the key properties of (3S)-N-[4-[(3S)-3-[(2R)-2-amino-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethoxy]pentyl]-5-fluoro-3-pyridinyl]-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanamide?
(3S)-N-[4-[(3S)-3-[(2R)-2-amino-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethoxy]pentyl]-5-fluoro-3-pyridinyl]-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanamide has a molecular weight of 665.16 g/mol, XLogP of 7.63, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-[(3S)-3-[(2R)-2-amino-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethoxy]pentyl]-5-fluoro-3-pyridinyl]-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanamide is sourced from PubChem (CID 118189631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).