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

C33H29F5N6O2 — CID 122601402

IUPAC(2S)-2-amino-N-[4-[2-[(2R,5R)-5-(5,6-difluoro-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3,3-bis(4-fluorophenyl)propanamide
SMILESN[C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CN[C@H](c2nc3cc(F)c(F)cc3[nH]2)CO1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C33H29F5N6O2/c34-19-5-1-17(2-6-19)30(18-3-7-20(35)8-4-18)31(39)33(45)44-28-15-40-14-25(38)22(28)10-9-21-13-41-29(16-46-21)32-42-26-11-23(36)24(37)12-27(26)43-32/h1-8,11-12,14-15,21,29-31,41H,9-10,13,16,39H2,(H,42,43)(H,44,45)/t21-,29+,31+/m1/s1
InChIKeyJOJQLPJCNAXODA-PSRPWIFCSA-N
MW636.63 g/mol
LogP5.41
Rot. Bonds9

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

(2S)-2-amino-N-[4-[2-[(2R,5R)-5-(5,6-difluoro-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3,3-bis(4-fluorophenyl)propanamide (PubChem CID 122601402) has the molecular formula C33H29F5N6O2 and a molecular weight of 636.63 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-[2-[(2R,5R)-5-(5,6-difluoro-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3,3-bis(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-[2-[(2R,5R)-5-(5,6-difluoro-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3,3-bis(4-fluorophenyl)propanamide
PubChem CID122601402
Molecular FormulaC33H29F5N6O2
Molecular Weight636.63 g/mol
Exact Mass636.23
IUPAC Name(2S)-2-amino-N-[4-[2-[(2R,5R)-5-(5,6-difluoro-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3,3-bis(4-fluorophenyl)propanamide
SMILESN[C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CN[C@H](c2nc3cc(F)c(F)cc3[nH]2)CO1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C33H29F5N6O2/c34-19-5-1-17(2-6-19)30(18-3-7-20(35)8-4-18)31(39)33(45)44-28-15-40-14-25(38)22(28)10-9-21-13-41-29(16-46-21)32-42-26-11-23(36)24(37)12-27(26)43-32/h1-8,11-12,14-15,21,29-31,41H,9-10,13,16,39H2,(H,42,43)(H,44,45)/t21-,29+,31+/m1/s1
InChIKeyJOJQLPJCNAXODA-PSRPWIFCSA-N
XLogP5.41
TPSA117.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.63
LogP ≤ 55.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[4-[2-[(2R,5R)-5-(5,6-difluoro-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3,3-bis(4-fluorophenyl)propanamide?
The IUPAC name of (2S)-2-amino-N-[4-[2-[(2R,5R)-5-(5,6-difluoro-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3,3-bis(4-fluorophenyl)propanamide (CID 122601402) is (2S)-2-amino-N-[4-[2-[(2R,5R)-5-(5,6-difluoro-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3,3-bis(4-fluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[4-[2-[(2R,5R)-5-(5,6-difluoro-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3,3-bis(4-fluorophenyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[4-[2-[(2R,5R)-5-(5,6-difluoro-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3,3-bis(4-fluorophenyl)propanamide is N[C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CN[C@H](c2nc3cc(F)c(F)cc3[nH]2)CO1)C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of (2S)-2-amino-N-[4-[2-[(2R,5R)-5-(5,6-difluoro-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3,3-bis(4-fluorophenyl)propanamide?
The InChIKey is JOJQLPJCNAXODA-PSRPWIFCSA-N. The full InChI is InChI=1S/C33H29F5N6O2/c34-19-5-1-17(2-6-19)30(18-3-7-20(35)8-4-18)31(39)33(45)44-28-15-40-14-25(38)22(28)10-9-21-13-41-29(16-46-21)32-42-26-11-23(36)24(37)12-27(26)43-32/h1-8,11-12,14-15,21,29-31,41H,9-10,13,16,39H2,(H,42,43)(H,44,45)/t21-,29+,31+/m1/s1.
What are the key properties of (2S)-2-amino-N-[4-[2-[(2R,5R)-5-(5,6-difluoro-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3,3-bis(4-fluorophenyl)propanamide?
(2S)-2-amino-N-[4-[2-[(2R,5R)-5-(5,6-difluoro-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3,3-bis(4-fluorophenyl)propanamide has a molecular weight of 636.63 g/mol, XLogP of 5.41, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[4-[2-[(2R,5R)-5-(5,6-difluoro-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3,3-bis(4-fluorophenyl)propanamide is sourced from PubChem (CID 122601402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).