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

C34H33F3N6O2 — CID 118163611

IUPAC(3S)-N-[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanamide
SMILESCc1cc2nc([C@@H]3CO[C@H](CCc4c(F)cncc4NC(=O)C[C@@H](c4ccc(F)cc4)c4ccncc4F)CN3)[nH]c2cc1C
InChIInChI=1S/C34H33F3N6O2/c1-19-11-29-30(12-20(19)2)43-34(42-29)32-18-45-23(14-40-32)7-8-25-28(37)16-39-17-31(25)41-33(44)13-26(21-3-5-22(35)6-4-21)24-9-10-38-15-27(24)36/h3-6,9-12,15-17,23,26,32,40H,7-8,13-14,18H2,1-2H3,(H,41,44)(H,42,43)/t23-,26+,32+/m1/s1
InChIKeyPHIMEBAXRBWBNI-UFGLLCAOSA-N
MW614.67 g/mol
LogP6.21
Rot. Bonds9

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

(3S)-N-[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanamide (PubChem CID 118163611) has the molecular formula C34H33F3N6O2 and a molecular weight of 614.67 g/mol. Its IUPAC name is (3S)-N-[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanamide.

Molecular Properties

Compound Name(3S)-N-[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanamide
PubChem CID118163611
Molecular FormulaC34H33F3N6O2
Molecular Weight614.67 g/mol
Exact Mass614.26
IUPAC Name(3S)-N-[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanamide
SMILESCc1cc2nc([C@@H]3CO[C@H](CCc4c(F)cncc4NC(=O)C[C@@H](c4ccc(F)cc4)c4ccncc4F)CN3)[nH]c2cc1C
InChIInChI=1S/C34H33F3N6O2/c1-19-11-29-30(12-20(19)2)43-34(42-29)32-18-45-23(14-40-32)7-8-25-28(37)16-39-17-31(25)41-33(44)13-26(21-3-5-22(35)6-4-21)24-9-10-38-15-27(24)36/h3-6,9-12,15-17,23,26,32,40H,7-8,13-14,18H2,1-2H3,(H,41,44)(H,42,43)/t23-,26+,32+/m1/s1
InChIKeyPHIMEBAXRBWBNI-UFGLLCAOSA-N
XLogP6.21
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.67
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanamide?
The IUPAC name of (3S)-N-[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanamide (CID 118163611) is (3S)-N-[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanamide.
What is the SMILES notation for (3S)-N-[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanamide?
The canonical SMILES for (3S)-N-[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanamide is Cc1cc2nc([C@@H]3CO[C@H](CCc4c(F)cncc4NC(=O)C[C@@H](c4ccc(F)cc4)c4ccncc4F)CN3)[nH]c2cc1C.
What is the InChIKey of (3S)-N-[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanamide?
The InChIKey is PHIMEBAXRBWBNI-UFGLLCAOSA-N. The full InChI is InChI=1S/C34H33F3N6O2/c1-19-11-29-30(12-20(19)2)43-34(42-29)32-18-45-23(14-40-32)7-8-25-28(37)16-39-17-31(25)41-33(44)13-26(21-3-5-22(35)6-4-21)24-9-10-38-15-27(24)36/h3-6,9-12,15-17,23,26,32,40H,7-8,13-14,18H2,1-2H3,(H,41,44)(H,42,43)/t23-,26+,32+/m1/s1.
What are the key properties of (3S)-N-[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanamide?
(3S)-N-[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanamide has a molecular weight of 614.67 g/mol, XLogP of 6.21, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanamide is sourced from PubChem (CID 118163611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).