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

C34H32ClF3N6O2 — CID 118163277

IUPAC(3S)-3-(4-chloro-3-fluorophenyl)-N-[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(5-fluoro-3-pyridinyl)propanamide
SMILESCc1cc2nc([C@@H]3CO[C@H](CCc4c(F)cncc4NC(=O)C[C@H](c4cncc(F)c4)c4ccc(Cl)c(F)c4)CN3)[nH]c2cc1C
InChIInChI=1S/C34H32ClF3N6O2/c1-18-7-29-30(8-19(18)2)44-34(43-29)32-17-46-23(14-41-32)4-5-24-28(38)15-40-16-31(24)42-33(45)11-25(21-9-22(36)13-39-12-21)20-3-6-26(35)27(37)10-20/h3,6-10,12-13,15-16,23,25,32,41H,4-5,11,14,17H2,1-2H3,(H,42,45)(H,43,44)/t23-,25+,32+/m1/s1
InChIKeyHHZYTDHJGAEGLJ-UCRLTYHRSA-N
MW649.12 g/mol
LogP6.86
Rot. Bonds9

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

(3S)-3-(4-chloro-3-fluorophenyl)-N-[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(5-fluoro-3-pyridinyl)propanamide (PubChem CID 118163277) has the molecular formula C34H32ClF3N6O2 and a molecular weight of 649.12 g/mol. Its IUPAC name is (3S)-3-(4-chloro-3-fluorophenyl)-N-[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(5-fluoro-3-pyridinyl)propanamide.

Molecular Properties

Compound Name(3S)-3-(4-chloro-3-fluorophenyl)-N-[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(5-fluoro-3-pyridinyl)propanamide
PubChem CID118163277
Molecular FormulaC34H32ClF3N6O2
Molecular Weight649.12 g/mol
Exact Mass648.22
IUPAC Name(3S)-3-(4-chloro-3-fluorophenyl)-N-[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(5-fluoro-3-pyridinyl)propanamide
SMILESCc1cc2nc([C@@H]3CO[C@H](CCc4c(F)cncc4NC(=O)C[C@H](c4cncc(F)c4)c4ccc(Cl)c(F)c4)CN3)[nH]c2cc1C
InChIInChI=1S/C34H32ClF3N6O2/c1-18-7-29-30(8-19(18)2)44-34(43-29)32-17-46-23(14-41-32)4-5-24-28(38)15-40-16-31(24)42-33(45)11-25(21-9-22(36)13-39-12-21)20-3-6-26(35)27(37)10-20/h3,6-10,12-13,15-16,23,25,32,41H,4-5,11,14,17H2,1-2H3,(H,42,45)(H,43,44)/t23-,25+,32+/m1/s1
InChIKeyHHZYTDHJGAEGLJ-UCRLTYHRSA-N
XLogP6.86
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.12
LogP ≤ 56.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chloro-3-fluorophenyl)-N-[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(5-fluoro-3-pyridinyl)propanamide?
The IUPAC name of (3S)-3-(4-chloro-3-fluorophenyl)-N-[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(5-fluoro-3-pyridinyl)propanamide (CID 118163277) is (3S)-3-(4-chloro-3-fluorophenyl)-N-[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(5-fluoro-3-pyridinyl)propanamide.
What is the SMILES notation for (3S)-3-(4-chloro-3-fluorophenyl)-N-[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(5-fluoro-3-pyridinyl)propanamide?
The canonical SMILES for (3S)-3-(4-chloro-3-fluorophenyl)-N-[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(5-fluoro-3-pyridinyl)propanamide is Cc1cc2nc([C@@H]3CO[C@H](CCc4c(F)cncc4NC(=O)C[C@H](c4cncc(F)c4)c4ccc(Cl)c(F)c4)CN3)[nH]c2cc1C.
What is the InChIKey of (3S)-3-(4-chloro-3-fluorophenyl)-N-[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(5-fluoro-3-pyridinyl)propanamide?
The InChIKey is HHZYTDHJGAEGLJ-UCRLTYHRSA-N. The full InChI is InChI=1S/C34H32ClF3N6O2/c1-18-7-29-30(8-19(18)2)44-34(43-29)32-17-46-23(14-41-32)4-5-24-28(38)15-40-16-31(24)42-33(45)11-25(21-9-22(36)13-39-12-21)20-3-6-26(35)27(37)10-20/h3,6-10,12-13,15-16,23,25,32,41H,4-5,11,14,17H2,1-2H3,(H,42,45)(H,43,44)/t23-,25+,32+/m1/s1.
What are the key properties of (3S)-3-(4-chloro-3-fluorophenyl)-N-[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(5-fluoro-3-pyridinyl)propanamide?
(3S)-3-(4-chloro-3-fluorophenyl)-N-[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(5-fluoro-3-pyridinyl)propanamide has a molecular weight of 649.12 g/mol, XLogP of 6.86, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-chloro-3-fluorophenyl)-N-[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(5-fluoro-3-pyridinyl)propanamide is sourced from PubChem (CID 118163277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).