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

C24H30ClN5O3 — CID 166848900

IUPAC3-[2-[[(1S,3R)-3-acetamidocyclohexanecarbonyl]amino]-5-chloro-4-pyridinyl]-6,6-dimethyl-5,7-dihydropyrrolizine-1-carboxamide
SMILESCC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cc(C(N)=O)c4n3CC(C)(C)C4)c(Cl)cn2)C1
InChIInChI=1S/C24H30ClN5O3/c1-13(31)28-15-6-4-5-14(7-15)23(33)29-21-9-16(18(25)11-27-21)19-8-17(22(26)32)20-10-24(2,3)12-30(19)20/h8-9,11,14-15H,4-7,10,12H2,1-3H3,(H2,26,32)(H,28,31)(H,27,29,33)/t14-,15+/m0/s1
InChIKeyWXUHPOBCPHUEEO-LSDHHAIUSA-N
MW471.99 g/mol
LogP3.52
Rot. Bonds5

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

3-[2-[[(1S,3R)-3-acetamidocyclohexanecarbonyl]amino]-5-chloro-4-pyridinyl]-6,6-dimethyl-5,7-dihydropyrrolizine-1-carboxamide (PubChem CID 166848900) has the molecular formula C24H30ClN5O3 and a molecular weight of 471.99 g/mol. Its IUPAC name is 3-[2-[[(1S,3R)-3-acetamidocyclohexanecarbonyl]amino]-5-chloro-4-pyridinyl]-6,6-dimethyl-5,7-dihydropyrrolizine-1-carboxamide.

Molecular Properties

Compound Name3-[2-[[(1S,3R)-3-acetamidocyclohexanecarbonyl]amino]-5-chloro-4-pyridinyl]-6,6-dimethyl-5,7-dihydropyrrolizine-1-carboxamide
PubChem CID166848900
Molecular FormulaC24H30ClN5O3
Molecular Weight471.99 g/mol
Exact Mass471.20
IUPAC Name3-[2-[[(1S,3R)-3-acetamidocyclohexanecarbonyl]amino]-5-chloro-4-pyridinyl]-6,6-dimethyl-5,7-dihydropyrrolizine-1-carboxamide
SMILESCC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cc(C(N)=O)c4n3CC(C)(C)C4)c(Cl)cn2)C1
InChIInChI=1S/C24H30ClN5O3/c1-13(31)28-15-6-4-5-14(7-15)23(33)29-21-9-16(18(25)11-27-21)19-8-17(22(26)32)20-10-24(2,3)12-30(19)20/h8-9,11,14-15H,4-7,10,12H2,1-3H3,(H2,26,32)(H,28,31)(H,27,29,33)/t14-,15+/m0/s1
InChIKeyWXUHPOBCPHUEEO-LSDHHAIUSA-N
XLogP3.52
TPSA119.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.99
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[2-[[(1S,3R)-3-acetamidocyclohexanecarbonyl]amino]-5-chloro-4-pyridinyl]-N,6,6-trimethyl-5,7-dihydropyrrolizine-3-carboxamide
CID 166848870
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
[(1R,3S)-3-[[5-chloro-4-(1-cyano-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl)-2-pyridinyl]carbamoyl]cyclohexyl] carbamate
CID 175150047
3-acetamido-N-[5-chloro-4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)-2-pyridinyl]cyclohexane-1-carboxamide
CID 175470627
(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
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
(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)-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
3-acetamido-N-[5-methyl-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)-2-pyridinyl]cyclohexane-1-carboxamide
CID 175470632

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1S,3R)-3-acetamidocyclohexanecarbonyl]amino]-5-chloro-4-pyridinyl]-6,6-dimethyl-5,7-dihydropyrrolizine-1-carboxamide?
The IUPAC name of 3-[2-[[(1S,3R)-3-acetamidocyclohexanecarbonyl]amino]-5-chloro-4-pyridinyl]-6,6-dimethyl-5,7-dihydropyrrolizine-1-carboxamide (CID 166848900) is 3-[2-[[(1S,3R)-3-acetamidocyclohexanecarbonyl]amino]-5-chloro-4-pyridinyl]-6,6-dimethyl-5,7-dihydropyrrolizine-1-carboxamide.
What is the SMILES notation for 3-[2-[[(1S,3R)-3-acetamidocyclohexanecarbonyl]amino]-5-chloro-4-pyridinyl]-6,6-dimethyl-5,7-dihydropyrrolizine-1-carboxamide?
The canonical SMILES for 3-[2-[[(1S,3R)-3-acetamidocyclohexanecarbonyl]amino]-5-chloro-4-pyridinyl]-6,6-dimethyl-5,7-dihydropyrrolizine-1-carboxamide is CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cc(C(N)=O)c4n3CC(C)(C)C4)c(Cl)cn2)C1.
What is the InChIKey of 3-[2-[[(1S,3R)-3-acetamidocyclohexanecarbonyl]amino]-5-chloro-4-pyridinyl]-6,6-dimethyl-5,7-dihydropyrrolizine-1-carboxamide?
The InChIKey is WXUHPOBCPHUEEO-LSDHHAIUSA-N. The full InChI is InChI=1S/C24H30ClN5O3/c1-13(31)28-15-6-4-5-14(7-15)23(33)29-21-9-16(18(25)11-27-21)19-8-17(22(26)32)20-10-24(2,3)12-30(19)20/h8-9,11,14-15H,4-7,10,12H2,1-3H3,(H2,26,32)(H,28,31)(H,27,29,33)/t14-,15+/m0/s1.
What are the key properties of 3-[2-[[(1S,3R)-3-acetamidocyclohexanecarbonyl]amino]-5-chloro-4-pyridinyl]-6,6-dimethyl-5,7-dihydropyrrolizine-1-carboxamide?
3-[2-[[(1S,3R)-3-acetamidocyclohexanecarbonyl]amino]-5-chloro-4-pyridinyl]-6,6-dimethyl-5,7-dihydropyrrolizine-1-carboxamide has a molecular weight of 471.99 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(1S,3R)-3-acetamidocyclohexanecarbonyl]amino]-5-chloro-4-pyridinyl]-6,6-dimethyl-5,7-dihydropyrrolizine-1-carboxamide is sourced from PubChem (CID 166848900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).