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

C22H27ClN6O2 — CID 171062658

IUPAC1-[(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
SMILESCC(=O)N1C[C@@H]2C[C@H]1C[C@@H]2NC(=O)Nc1cc(-c2cnn3c2CC(C)(C)C3)c(Cl)cn1
InChIInChI=1S/C22H27ClN6O2/c1-12(30)28-10-13-4-14(28)5-18(13)26-21(31)27-20-6-15(17(23)9-24-20)16-8-25-29-11-22(2,3)7-19(16)29/h6,8-9,13-14,18H,4-5,7,10-11H2,1-3H3,(H2,24,26,27,31)/t13-,14-,18-/m0/s1
InChIKeyASSLNIPPERLCNS-DEYYWGMASA-N
MW442.95 g/mol
LogP3.31
Rot. Bonds3

About 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

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 (PubChem CID 171062658) has the molecular formula C22H27ClN6O2 and a molecular weight of 442.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID171062658
Molecular FormulaC22H27ClN6O2
Molecular Weight442.95 g/mol
Exact Mass442.19
IUPAC Name1-[(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
SMILESCC(=O)N1C[C@@H]2C[C@H]1C[C@@H]2NC(=O)Nc1cc(-c2cnn3c2CC(C)(C)C3)c(Cl)cn1
InChIInChI=1S/C22H27ClN6O2/c1-12(30)28-10-13-4-14(28)5-18(13)26-21(31)27-20-6-15(17(23)9-24-20)16-8-25-29-11-22(2,3)7-19(16)29/h6,8-9,13-14,18H,4-5,7,10-11H2,1-3H3,(H2,24,26,27,31)/t13-,14-,18-/m0/s1
InChIKeyASSLNIPPERLCNS-DEYYWGMASA-N
XLogP3.31
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.95
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1C[C@@H]2C[C@H]1C[C@@H]2NC(=O)Nc1cc(-c2cnn3c2CC(C)(C)C3)c(Cl)cn1.
What is the InChIKey of 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?
The InChIKey is ASSLNIPPERLCNS-DEYYWGMASA-N. The full InChI is InChI=1S/C22H27ClN6O2/c1-12(30)28-10-13-4-14(28)5-18(13)26-21(31)27-20-6-15(17(23)9-24-20)16-8-25-29-11-22(2,3)7-19(16)29/h6,8-9,13-14,18H,4-5,7,10-11H2,1-3H3,(H2,24,26,27,31)/t13-,14-,18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 442.95 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171062658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).