(3S)-N-[(1R,3S)-3-[[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-1,5-dimethyl-2H-pyridin-2-yl]carbamoyl]cyclohexyl]-3-hydroxypyrrolidine-1-carboxamide

C29H39FN6O3 — CID 156650756

IUPAC(3S)-N-[(1R,3S)-3-[[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-1,5-dimethyl-2H-pyridin-2-yl]carbamoyl]cyclohexyl]-3-hydroxypyrrolidine-1-carboxamide
SMILESCC1=CN(C)C(NC(=O)[C@H]2CCC[C@@H](NC(=O)N3CC[C@H](O)C3)C2)C=C1c1cc(F)c2ncn(C(C)C)c2c1
InChIInChI=1S/C29H39FN6O3/c1-17(2)36-16-31-27-24(30)11-20(12-25(27)36)23-13-26(34(4)14-18(23)3)33-28(38)19-6-5-7-21(10-19)32-29(39)35-9-8-22(37)15-35/h11-14,16-17,19,21-22,26,37H,5-10,15H2,1-4H3,(H,32,39)(H,33,38)/t19-,21+,22-,26?/m0/s1
InChIKeyJBHIPVDTRYRYLK-LQGAHKMQSA-N
MW538.67 g/mol
LogP3.77
Rot. Bonds5

About (3S)-N-[(1R,3S)-3-[[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-1,5-dimethyl-2H-pyridin-2-yl]carbamoyl]cyclohexyl]-3-hydroxypyrrolidine-1-carboxamide

(3S)-N-[(1R,3S)-3-[[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-1,5-dimethyl-2H-pyridin-2-yl]carbamoyl]cyclohexyl]-3-hydroxypyrrolidine-1-carboxamide (PubChem CID 156650756) has the molecular formula C29H39FN6O3 and a molecular weight of 538.67 g/mol. Its IUPAC name is (3S)-N-[(1R,3S)-3-[[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-1,5-dimethyl-2H-pyridin-2-yl]carbamoyl]cyclohexyl]-3-hydroxypyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1R,3S)-3-[[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-1,5-dimethyl-2H-pyridin-2-yl]carbamoyl]cyclohexyl]-3-hydroxypyrrolidine-1-carboxamide
PubChem CID156650756
Molecular FormulaC29H39FN6O3
Molecular Weight538.67 g/mol
Exact Mass538.31
IUPAC Name(3S)-N-[(1R,3S)-3-[[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-1,5-dimethyl-2H-pyridin-2-yl]carbamoyl]cyclohexyl]-3-hydroxypyrrolidine-1-carboxamide
SMILESCC1=CN(C)C(NC(=O)[C@H]2CCC[C@@H](NC(=O)N3CC[C@H](O)C3)C2)C=C1c1cc(F)c2ncn(C(C)C)c2c1
InChIInChI=1S/C29H39FN6O3/c1-17(2)36-16-31-27-24(30)11-20(12-25(27)36)23-13-26(34(4)14-18(23)3)33-28(38)19-6-5-7-21(10-19)32-29(39)35-9-8-22(37)15-35/h11-14,16-17,19,21-22,26,37H,5-10,15H2,1-4H3,(H,32,39)(H,33,38)/t19-,21+,22-,26?/m0/s1
InChIKeyJBHIPVDTRYRYLK-LQGAHKMQSA-N
XLogP3.77
TPSA102.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.67
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R,3S)-3-[[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-1,5-dimethyl-2H-pyridin-2-yl]carbamoyl]cyclohexyl]-3-hydroxypyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-[(1R,3S)-3-[[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-1,5-dimethyl-2H-pyridin-2-yl]carbamoyl]cyclohexyl]-3-hydroxypyrrolidine-1-carboxamide (CID 156650756) is (3S)-N-[(1R,3S)-3-[[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-1,5-dimethyl-2H-pyridin-2-yl]carbamoyl]cyclohexyl]-3-hydroxypyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[(1R,3S)-3-[[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-1,5-dimethyl-2H-pyridin-2-yl]carbamoyl]cyclohexyl]-3-hydroxypyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-[(1R,3S)-3-[[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-1,5-dimethyl-2H-pyridin-2-yl]carbamoyl]cyclohexyl]-3-hydroxypyrrolidine-1-carboxamide is CC1=CN(C)C(NC(=O)[C@H]2CCC[C@@H](NC(=O)N3CC[C@H](O)C3)C2)C=C1c1cc(F)c2ncn(C(C)C)c2c1.
What is the InChIKey of (3S)-N-[(1R,3S)-3-[[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-1,5-dimethyl-2H-pyridin-2-yl]carbamoyl]cyclohexyl]-3-hydroxypyrrolidine-1-carboxamide?
The InChIKey is JBHIPVDTRYRYLK-LQGAHKMQSA-N. The full InChI is InChI=1S/C29H39FN6O3/c1-17(2)36-16-31-27-24(30)11-20(12-25(27)36)23-13-26(34(4)14-18(23)3)33-28(38)19-6-5-7-21(10-19)32-29(39)35-9-8-22(37)15-35/h11-14,16-17,19,21-22,26,37H,5-10,15H2,1-4H3,(H,32,39)(H,33,38)/t19-,21+,22-,26?/m0/s1.
What are the key properties of (3S)-N-[(1R,3S)-3-[[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-1,5-dimethyl-2H-pyridin-2-yl]carbamoyl]cyclohexyl]-3-hydroxypyrrolidine-1-carboxamide?
(3S)-N-[(1R,3S)-3-[[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-1,5-dimethyl-2H-pyridin-2-yl]carbamoyl]cyclohexyl]-3-hydroxypyrrolidine-1-carboxamide has a molecular weight of 538.67 g/mol, XLogP of 3.77, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1R,3S)-3-[[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-1,5-dimethyl-2H-pyridin-2-yl]carbamoyl]cyclohexyl]-3-hydroxypyrrolidine-1-carboxamide is sourced from PubChem (CID 156650756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).