cis-(1S,3R)-N-[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-5-methyl-2-pyridinyl]-3-[2-(1-methylazetidin-3-yl)-2-oxoethyl]cyclohexane-1-carboxamide

C29H36FN5O2 — CID 161182726

IUPACcis-(1S,3R)-N-[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-5-methyl-2-pyridinyl]-3-[2-(1-methylazetidin-3-yl)-2-oxoethyl]cyclohexane-1-carboxamide
SMILESCc1cnc(NC(=O)[C@H]2CCC[C@@H](CC(=O)C3CN(C)C3)C2)cc1-c1cc(F)c2ncn(C(C)C)c2c1
InChIInChI=1S/C29H36FN5O2/c1-17(2)35-16-32-28-24(30)10-21(11-25(28)35)23-12-27(31-13-18(23)3)33-29(37)20-7-5-6-19(8-20)9-26(36)22-14-34(4)15-22/h10-13,16-17,19-20,22H,5-9,14-15H2,1-4H3,(H,31,33,37)/t19-,20+/m1/s1
InChIKeyUSRIOFPMTWQPTO-UXHICEINSA-N
MW505.64 g/mol
LogP5.39
Rot. Bonds7

About cis-(1S,3R)-N-[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-5-methyl-2-pyridinyl]-3-[2-(1-methylazetidin-3-yl)-2-oxoethyl]cyclohexane-1-carboxamide

cis-(1S,3R)-N-[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-5-methyl-2-pyridinyl]-3-[2-(1-methylazetidin-3-yl)-2-oxoethyl]cyclohexane-1-carboxamide (PubChem CID 161182726) has the molecular formula C29H36FN5O2 and a molecular weight of 505.64 g/mol. Its IUPAC name is cis-(1S,3R)-N-[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-5-methyl-2-pyridinyl]-3-[2-(1-methylazetidin-3-yl)-2-oxoethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,3R)-N-[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-5-methyl-2-pyridinyl]-3-[2-(1-methylazetidin-3-yl)-2-oxoethyl]cyclohexane-1-carboxamide
PubChem CID161182726
Molecular FormulaC29H36FN5O2
Molecular Weight505.64 g/mol
Exact Mass505.29
IUPAC Namecis-(1S,3R)-N-[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-5-methyl-2-pyridinyl]-3-[2-(1-methylazetidin-3-yl)-2-oxoethyl]cyclohexane-1-carboxamide
SMILESCc1cnc(NC(=O)[C@H]2CCC[C@@H](CC(=O)C3CN(C)C3)C2)cc1-c1cc(F)c2ncn(C(C)C)c2c1
InChIInChI=1S/C29H36FN5O2/c1-17(2)35-16-32-28-24(30)10-21(11-25(28)35)23-12-27(31-13-18(23)3)33-29(37)20-7-5-6-19(8-20)9-26(36)22-14-34(4)15-22/h10-13,16-17,19-20,22H,5-9,14-15H2,1-4H3,(H,31,33,37)/t19-,20+/m1/s1
InChIKeyUSRIOFPMTWQPTO-UXHICEINSA-N
XLogP5.39
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.64
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-N-[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-5-methyl-2-pyridinyl]-3-[2-(1-methylazetidin-3-yl)-2-oxoethyl]cyclohexane-1-carboxamide?
The IUPAC name of cis-(1S,3R)-N-[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-5-methyl-2-pyridinyl]-3-[2-(1-methylazetidin-3-yl)-2-oxoethyl]cyclohexane-1-carboxamide (CID 161182726) is cis-(1S,3R)-N-[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-5-methyl-2-pyridinyl]-3-[2-(1-methylazetidin-3-yl)-2-oxoethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1S,3R)-N-[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-5-methyl-2-pyridinyl]-3-[2-(1-methylazetidin-3-yl)-2-oxoethyl]cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1S,3R)-N-[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-5-methyl-2-pyridinyl]-3-[2-(1-methylazetidin-3-yl)-2-oxoethyl]cyclohexane-1-carboxamide is Cc1cnc(NC(=O)[C@H]2CCC[C@@H](CC(=O)C3CN(C)C3)C2)cc1-c1cc(F)c2ncn(C(C)C)c2c1.
What is the InChIKey of cis-(1S,3R)-N-[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-5-methyl-2-pyridinyl]-3-[2-(1-methylazetidin-3-yl)-2-oxoethyl]cyclohexane-1-carboxamide?
The InChIKey is USRIOFPMTWQPTO-UXHICEINSA-N. The full InChI is InChI=1S/C29H36FN5O2/c1-17(2)35-16-32-28-24(30)10-21(11-25(28)35)23-12-27(31-13-18(23)3)33-29(37)20-7-5-6-19(8-20)9-26(36)22-14-34(4)15-22/h10-13,16-17,19-20,22H,5-9,14-15H2,1-4H3,(H,31,33,37)/t19-,20+/m1/s1.
What are the key properties of cis-(1S,3R)-N-[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-5-methyl-2-pyridinyl]-3-[2-(1-methylazetidin-3-yl)-2-oxoethyl]cyclohexane-1-carboxamide?
cis-(1S,3R)-N-[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-5-methyl-2-pyridinyl]-3-[2-(1-methylazetidin-3-yl)-2-oxoethyl]cyclohexane-1-carboxamide has a molecular weight of 505.64 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-N-[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-5-methyl-2-pyridinyl]-3-[2-(1-methylazetidin-3-yl)-2-oxoethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 161182726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).