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

C22H29ClN6O2 — CID 171062664

IUPACcis-(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
SMILESCNC(=O)[C@H]1CCCC[C@H]1NC(=O)Nc1cc(-c2cnn3c2CC(C)(C)C3)c(Cl)cn1
InChIInChI=1S/C22H29ClN6O2/c1-22(2)9-18-15(10-26-29(18)12-22)14-8-19(25-11-16(14)23)28-21(31)27-17-7-5-4-6-13(17)20(30)24-3/h8,10-11,13,17H,4-7,9,12H2,1-3H3,(H,24,30)(H2,25,27,28,31)/t13-,17+/m0/s1
InChIKeyDMEJMYWTNYEVFX-SUMWQHHRSA-N
MW444.97 g/mol
LogP3.61
Rot. Bonds4

About 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

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 (PubChem CID 171062664) has the molecular formula C22H29ClN6O2 and a molecular weight of 444.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecis-(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
PubChem CID171062664
Molecular FormulaC22H29ClN6O2
Molecular Weight444.97 g/mol
Exact Mass444.20
IUPAC Namecis-(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
SMILESCNC(=O)[C@H]1CCCC[C@H]1NC(=O)Nc1cc(-c2cnn3c2CC(C)(C)C3)c(Cl)cn1
InChIInChI=1S/C22H29ClN6O2/c1-22(2)9-18-15(10-26-29(18)12-22)14-8-19(25-11-16(14)23)28-21(31)27-17-7-5-4-6-13(17)20(30)24-3/h8,10-11,13,17H,4-7,9,12H2,1-3H3,(H,24,30)(H2,25,27,28,31)/t13-,17+/m0/s1
InChIKeyDMEJMYWTNYEVFX-SUMWQHHRSA-N
XLogP3.61
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.97
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

1-[(1S,4S,5S)-2-acetyl-2-azabicyclo[2.2.1]heptan-5-yl]-3-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]urea
CID 171062658
1-[(3R)-7-acetyl-7-azaspiro[3.5]nonan-3-yl]-3-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]urea
CID 171062655
(2R)-2-[2-[[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]amino]-2-oxoethyl]-N-methylpyrrolidine-1-carboxamide
CID 175532109
1-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-3-[(2R)-6-methylsulfonyl-6-azaspiro[2.5]octan-2-yl]urea
CID 171062665
(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
N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-2-(1-methylsulfonylpyrrolidin-3-yl)acetamide
CID 175532117
(3aR,6aS)-2-[(2R)-2-aminopropanoyl]-N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxamide
CID 156779846
N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-2-(6-methoxy-3-pyridinyl)acetamide
CID 156780138
N-[4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-5-methyl-2-pyridinyl]acetamide
CID 138510377
trans-(1R,3S)-1-amino-N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-3-(1-methylpyrazol-3-yl)cyclohexane-1-carboxamide
CID 175141739
1-[2-[[(1S,3R)-3-acetamidocyclohexanecarbonyl]amino]-5-chloro-4-pyridinyl]-N,6,6-trimethyl-5,7-dihydropyrrolizine-3-carboxamide
CID 166848870

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)[C@H]1CCCC[C@H]1NC(=O)Nc1cc(-c2cnn3c2CC(C)(C)C3)c(Cl)cn1.
What is the InChIKey of 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?
The InChIKey is DMEJMYWTNYEVFX-SUMWQHHRSA-N. The full InChI is InChI=1S/C22H29ClN6O2/c1-22(2)9-18-15(10-26-29(18)12-22)14-8-19(25-11-16(14)23)28-21(31)27-17-7-5-4-6-13(17)20(30)24-3/h8,10-11,13,17H,4-7,9,12H2,1-3H3,(H,24,30)(H2,25,27,28,31)/t13-,17+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 444.97 g/mol, XLogP of 3.61, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171062664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).