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

C24H31ClN6O2 — CID 171062655

IUPAC1-[(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
SMILESCC(=O)N1CCC2(CC[C@H]2NC(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4)c(Cl)cn2)CC1
InChIInChI=1S/C24H31ClN6O2/c1-15(32)30-8-6-24(7-9-30)5-4-20(24)28-22(33)29-21-10-16(18(25)13-26-21)17-12-27-31-14-23(2,3)11-19(17)31/h10,12-13,20H,4-9,11,14H2,1-3H3,(H2,26,28,29,33)/t20-/m1/s1
InChIKeyAVTBXTSSKMGQIK-HXUWFJFHSA-N
MW471.01 g/mol
LogP4.09
Rot. Bonds3

About 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

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 (PubChem CID 171062655) has the molecular formula C24H31ClN6O2 and a molecular weight of 471.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID171062655
Molecular FormulaC24H31ClN6O2
Molecular Weight471.01 g/mol
Exact Mass470.22
IUPAC Name1-[(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
SMILESCC(=O)N1CCC2(CC[C@H]2NC(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4)c(Cl)cn2)CC1
InChIInChI=1S/C24H31ClN6O2/c1-15(32)30-8-6-24(7-9-30)5-4-20(24)28-22(33)29-21-10-16(18(25)13-26-21)17-12-27-31-14-23(2,3)11-19(17)31/h10,12-13,20H,4-9,11,14H2,1-3H3,(H2,26,28,29,33)/t20-/m1/s1
InChIKeyAVTBXTSSKMGQIK-HXUWFJFHSA-N
XLogP4.09
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.01
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
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
(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
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
(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
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-[4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-5-methyl-2-pyridinyl]acetamide
CID 138510377
(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
(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
3-(2,5-dichloro-4-pyridinyl)-5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazole
CID 166849131
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CCC2(CC[C@H]2NC(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4)c(Cl)cn2)CC1.
What is the InChIKey of 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?
The InChIKey is AVTBXTSSKMGQIK-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H31ClN6O2/c1-15(32)30-8-6-24(7-9-30)5-4-20(24)28-22(33)29-21-10-16(18(25)13-26-21)17-12-27-31-14-23(2,3)11-19(17)31/h10,12-13,20H,4-9,11,14H2,1-3H3,(H2,26,28,29,33)/t20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 471.01 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171062655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).