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

C24H29ClN6O — CID 156779883

IUPACcis-(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
SMILESCn1cc([C@@H]2CCC[C@H](C(=O)Nc3cc(-c4cnn5c4CC(C)(C)C5)c(Cl)cn3)C2)cn1
InChIInChI=1S/C24H29ClN6O/c1-24(2)9-21-19(11-28-31(21)14-24)18-8-22(26-12-20(18)25)29-23(32)16-6-4-5-15(7-16)17-10-27-30(3)13-17/h8,10-13,15-16H,4-7,9,14H2,1-3H3,(H,26,29,32)/t15-,16+/m1/s1
InChIKeyWDWBADSNOCRLMJ-CVEARBPZSA-N
MW452.99 g/mol
LogP4.83
Rot. Bonds4

About 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

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 (PubChem CID 156779883) has the molecular formula C24H29ClN6O and a molecular weight of 452.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecis-(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
PubChem CID156779883
Molecular FormulaC24H29ClN6O
Molecular Weight452.99 g/mol
Exact Mass452.21
IUPAC Namecis-(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
SMILESCn1cc([C@@H]2CCC[C@H](C(=O)Nc3cc(-c4cnn5c4CC(C)(C)C5)c(Cl)cn3)C2)cn1
InChIInChI=1S/C24H29ClN6O/c1-24(2)9-21-19(11-28-31(21)14-24)18-8-22(26-12-20(18)25)29-23(32)16-6-4-5-15(7-16)17-10-27-30(3)13-17/h8,10-13,15-16H,4-7,9,14H2,1-3H3,(H,26,29,32)/t15-,16+/m1/s1
InChIKeyWDWBADSNOCRLMJ-CVEARBPZSA-N
XLogP4.83
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.99
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(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
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
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
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
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
1-[2-[[(1S,3R)-3-acetamidocyclohexanecarbonyl]amino]-5-chloro-4-pyridinyl]-N,6,6-trimethyl-5,7-dihydropyrrolizine-3-carboxamide
CID 166848870
(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cc([C@@H]2CCC[C@H](C(=O)Nc3cc(-c4cnn5c4CC(C)(C)C5)c(Cl)cn3)C2)cn1.
What is the InChIKey of 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?
The InChIKey is WDWBADSNOCRLMJ-CVEARBPZSA-N. The full InChI is InChI=1S/C24H29ClN6O/c1-24(2)9-21-19(11-28-31(21)14-24)18-8-22(26-12-20(18)25)29-23(32)16-6-4-5-15(7-16)17-10-27-30(3)13-17/h8,10-13,15-16H,4-7,9,14H2,1-3H3,(H,26,29,32)/t15-,16+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 452.99 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156779883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).