(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

C24H31ClN6O2 — CID 156779846

IUPAC(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
SMILESC[C@@H](N)C(=O)N1C[C@H]2CC(C(=O)Nc3cc(-c4cnn5c4CC(C)(C)C5)c(Cl)cn3)C[C@H]2C1
InChIInChI=1S/C24H31ClN6O2/c1-13(26)23(33)30-10-15-4-14(5-16(15)11-30)22(32)29-21-6-17(19(25)9-27-21)18-8-28-31-12-24(2,3)7-20(18)31/h6,8-9,13-16H,4-5,7,10-12,26H2,1-3H3,(H,27,29,32)/t13-,14?,15-,16+/m1/s1
InChIKeyPKMKNPPCADMMFS-WZYMTQMTSA-N
MW471.01 g/mol
LogP2.95
Rot. Bonds4

About (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

(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 (PubChem CID 156779846) has the molecular formula C24H31ClN6O2 and a molecular weight of 471.01 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID156779846
Molecular FormulaC24H31ClN6O2
Molecular Weight471.01 g/mol
Exact Mass470.22
IUPAC Name(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
SMILESC[C@@H](N)C(=O)N1C[C@H]2CC(C(=O)Nc3cc(-c4cnn5c4CC(C)(C)C5)c(Cl)cn3)C[C@H]2C1
InChIInChI=1S/C24H31ClN6O2/c1-13(26)23(33)30-10-15-4-14(5-16(15)11-30)22(32)29-21-6-17(19(25)9-27-21)18-8-28-31-12-24(2,3)7-20(18)31/h6,8-9,13-16H,4-5,7,10-12,26H2,1-3H3,(H,27,29,32)/t13-,14?,15-,16+/m1/s1
InChIKeyPKMKNPPCADMMFS-WZYMTQMTSA-N
XLogP2.95
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.01
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

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
(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
(2R)-2-(5-acetamido-2-hydroxyphenyl)-N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]propanamide
CID 175265681
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
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2-[6-[6-(aminomethyl)-3-pyridinyl]-3-pyridinyl]-N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]propanamide
CID 166847007
N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-2-(2-methoxy-4-pyridinyl)propanamide
CID 166846961
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
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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
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CID 156780138
tert-butyl 2-[3-[[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]amino]-3-oxopropyl]morpholine-4-carboxylate
CID 175532100
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H](N)C(=O)N1C[C@H]2CC(C(=O)Nc3cc(-c4cnn5c4CC(C)(C)C5)c(Cl)cn3)C[C@H]2C1.
What is the InChIKey of (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?
The InChIKey is PKMKNPPCADMMFS-WZYMTQMTSA-N. The full InChI is InChI=1S/C24H31ClN6O2/c1-13(26)23(33)30-10-15-4-14(5-16(15)11-30)22(32)29-21-6-17(19(25)9-27-21)18-8-28-31-12-24(2,3)7-20(18)31/h6,8-9,13-16H,4-5,7,10-12,26H2,1-3H3,(H,27,29,32)/t13-,14?,15-,16+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 471.01 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 156779846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).