1-[2-[[(1S,3R)-3-acetamidocyclohexanecarbonyl]amino]-5-chloro-4-pyridinyl]-N,6,6-trimethyl-5,7-dihydropyrrolizine-3-carboxamide

C25H32ClN5O3 — CID 166848870

IUPAC1-[2-[[(1S,3R)-3-acetamidocyclohexanecarbonyl]amino]-5-chloro-4-pyridinyl]-N,6,6-trimethyl-5,7-dihydropyrrolizine-3-carboxamide
SMILESCNC(=O)c1cc(-c2cc(NC(=O)[C@H]3CCC[C@@H](NC(C)=O)C3)ncc2Cl)c2n1CC(C)(C)C2
InChIInChI=1S/C25H32ClN5O3/c1-14(32)29-16-7-5-6-15(8-16)23(33)30-22-10-17(19(26)12-28-22)18-9-20(24(34)27-4)31-13-25(2,3)11-21(18)31/h9-10,12,15-16H,5-8,11,13H2,1-4H3,(H,27,34)(H,29,32)(H,28,30,33)/t15-,16+/m0/s1
InChIKeyBVSCCSSKSJQPFW-JKSUJKDBSA-N
MW486.02 g/mol
LogP3.78
Rot. Bonds5

About 1-[2-[[(1S,3R)-3-acetamidocyclohexanecarbonyl]amino]-5-chloro-4-pyridinyl]-N,6,6-trimethyl-5,7-dihydropyrrolizine-3-carboxamide

1-[2-[[(1S,3R)-3-acetamidocyclohexanecarbonyl]amino]-5-chloro-4-pyridinyl]-N,6,6-trimethyl-5,7-dihydropyrrolizine-3-carboxamide (PubChem CID 166848870) has the molecular formula C25H32ClN5O3 and a molecular weight of 486.02 g/mol. Its IUPAC name is 1-[2-[[(1S,3R)-3-acetamidocyclohexanecarbonyl]amino]-5-chloro-4-pyridinyl]-N,6,6-trimethyl-5,7-dihydropyrrolizine-3-carboxamide.

Molecular Properties

Compound Name1-[2-[[(1S,3R)-3-acetamidocyclohexanecarbonyl]amino]-5-chloro-4-pyridinyl]-N,6,6-trimethyl-5,7-dihydropyrrolizine-3-carboxamide
PubChem CID166848870
Molecular FormulaC25H32ClN5O3
Molecular Weight486.02 g/mol
Exact Mass485.22
IUPAC Name1-[2-[[(1S,3R)-3-acetamidocyclohexanecarbonyl]amino]-5-chloro-4-pyridinyl]-N,6,6-trimethyl-5,7-dihydropyrrolizine-3-carboxamide
SMILESCNC(=O)c1cc(-c2cc(NC(=O)[C@H]3CCC[C@@H](NC(C)=O)C3)ncc2Cl)c2n1CC(C)(C)C2
InChIInChI=1S/C25H32ClN5O3/c1-14(32)29-16-7-5-6-15(8-16)23(33)30-22-10-17(19(26)12-28-22)18-9-20(24(34)27-4)31-13-25(2,3)11-21(18)31/h9-10,12,15-16H,5-8,11,13H2,1-4H3,(H,27,34)(H,29,32)(H,28,30,33)/t15-,16+/m0/s1
InChIKeyBVSCCSSKSJQPFW-JKSUJKDBSA-N
XLogP3.78
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.02
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[2-[[(1S,3R)-3-acetamidocyclohexanecarbonyl]amino]-5-chloro-4-pyridinyl]-N,6,6-trimethyl-5,7-dihydropyrrolizine-3-carboxamide with MolForge

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Related Compounds

cis-(1S,3R)-3-acetamido-N-[5-chloro-4-[3-[(1R)-1-hydroxyethyl]-6,6-dimethyl-5,7-dihydropyrrolizin-1-yl]-2-pyridinyl]cyclohexane-1-carboxamide
CID 156779861
3-[2-[[(1S,3R)-3-acetamidocyclohexanecarbonyl]amino]-5-chloro-4-pyridinyl]-6,6-dimethyl-5,7-dihydropyrrolizine-1-carboxamide
CID 166848900
(1R)-3-acetamido-N-[5-chloro-4-(6-hydroxy-5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]cyclohexane-1-carboxamide
CID 175470617
(1S)-3-acetamido-N-[5-chloro-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)-2-pyridinyl]cyclohexane-1-carboxamide
CID 175470626
(3R)-N-[(3S)-3-[[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]carbamoyl]cyclohexyl]oxolane-3-carboxamide
CID 138510420
cis-(1S,3R)-3-acetamido-N-[4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-5-(trifluoromethyl)-2-pyridinyl]cyclohexane-1-carboxamide
CID 156779839
3-acetamido-N-[6-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)pyrimidin-4-yl]cyclohexane-1-carboxamide
CID 175470554
3-acetamido-N-[5-chloro-4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)-2-pyridinyl]cyclohexane-1-carboxamide
CID 175470627
cis-(1S,3R)-N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-3-(1-methylpyrazol-4-yl)cyclohexane-1-carboxamide
CID 156779883
(1R)-3-acetamido-N-[5-chloro-4-[5-(4-hydroxybutyl)-1H-pyrazol-4-yl]-2-pyridinyl]cyclohexane-1-carboxamide
CID 175470657
[(1R,3S)-3-[[5-chloro-4-(1-cyano-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl)-2-pyridinyl]carbamoyl]cyclohexyl] carbamate
CID 175150047
cis-(1S,2R)-2-[[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]carbamoylamino]-N-methylcyclohexane-1-carboxamide
CID 171062664

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(1S,3R)-3-acetamidocyclohexanecarbonyl]amino]-5-chloro-4-pyridinyl]-N,6,6-trimethyl-5,7-dihydropyrrolizine-3-carboxamide?
The IUPAC name of 1-[2-[[(1S,3R)-3-acetamidocyclohexanecarbonyl]amino]-5-chloro-4-pyridinyl]-N,6,6-trimethyl-5,7-dihydropyrrolizine-3-carboxamide (CID 166848870) is 1-[2-[[(1S,3R)-3-acetamidocyclohexanecarbonyl]amino]-5-chloro-4-pyridinyl]-N,6,6-trimethyl-5,7-dihydropyrrolizine-3-carboxamide.
What is the SMILES notation for 1-[2-[[(1S,3R)-3-acetamidocyclohexanecarbonyl]amino]-5-chloro-4-pyridinyl]-N,6,6-trimethyl-5,7-dihydropyrrolizine-3-carboxamide?
The canonical SMILES for 1-[2-[[(1S,3R)-3-acetamidocyclohexanecarbonyl]amino]-5-chloro-4-pyridinyl]-N,6,6-trimethyl-5,7-dihydropyrrolizine-3-carboxamide is CNC(=O)c1cc(-c2cc(NC(=O)[C@H]3CCC[C@@H](NC(C)=O)C3)ncc2Cl)c2n1CC(C)(C)C2.
What is the InChIKey of 1-[2-[[(1S,3R)-3-acetamidocyclohexanecarbonyl]amino]-5-chloro-4-pyridinyl]-N,6,6-trimethyl-5,7-dihydropyrrolizine-3-carboxamide?
The InChIKey is BVSCCSSKSJQPFW-JKSUJKDBSA-N. The full InChI is InChI=1S/C25H32ClN5O3/c1-14(32)29-16-7-5-6-15(8-16)23(33)30-22-10-17(19(26)12-28-22)18-9-20(24(34)27-4)31-13-25(2,3)11-21(18)31/h9-10,12,15-16H,5-8,11,13H2,1-4H3,(H,27,34)(H,29,32)(H,28,30,33)/t15-,16+/m0/s1.
What are the key properties of 1-[2-[[(1S,3R)-3-acetamidocyclohexanecarbonyl]amino]-5-chloro-4-pyridinyl]-N,6,6-trimethyl-5,7-dihydropyrrolizine-3-carboxamide?
1-[2-[[(1S,3R)-3-acetamidocyclohexanecarbonyl]amino]-5-chloro-4-pyridinyl]-N,6,6-trimethyl-5,7-dihydropyrrolizine-3-carboxamide has a molecular weight of 486.02 g/mol, XLogP of 3.78, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(1S,3R)-3-acetamidocyclohexanecarbonyl]amino]-5-chloro-4-pyridinyl]-N,6,6-trimethyl-5,7-dihydropyrrolizine-3-carboxamide is sourced from PubChem (CID 166848870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).