N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-2-(6-methoxy-3-pyridinyl)acetamide

C21H22ClN5O2 — CID 156780138

IUPACN-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-2-(6-methoxy-3-pyridinyl)acetamide
SMILESCOc1ccc(CC(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4)c(Cl)cn2)cn1
InChIInChI=1S/C21H22ClN5O2/c1-21(2)8-17-15(10-25-27(17)12-21)14-7-18(23-11-16(14)22)26-19(28)6-13-4-5-20(29-3)24-9-13/h4-5,7,9-11H,6,8,12H2,1-3H3,(H,23,26,28)
InChIKeyPYMPLVXENKOVPV-UHFFFAOYSA-N
MW411.89 g/mol
LogP3.77
Rot. Bonds5

About N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-2-(6-methoxy-3-pyridinyl)acetamide

N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-2-(6-methoxy-3-pyridinyl)acetamide (PubChem CID 156780138) has the molecular formula C21H22ClN5O2 and a molecular weight of 411.89 g/mol. Its IUPAC name is N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-2-(6-methoxy-3-pyridinyl)acetamide.

Molecular Properties

Compound NameN-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-2-(6-methoxy-3-pyridinyl)acetamide
PubChem CID156780138
Molecular FormulaC21H22ClN5O2
Molecular Weight411.89 g/mol
Exact Mass411.15
IUPAC NameN-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-2-(6-methoxy-3-pyridinyl)acetamide
SMILESCOc1ccc(CC(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4)c(Cl)cn2)cn1
InChIInChI=1S/C21H22ClN5O2/c1-21(2)8-17-15(10-25-27(17)12-21)14-7-18(23-11-16(14)22)26-19(28)6-13-4-5-20(29-3)24-9-13/h4-5,7,9-11H,6,8,12H2,1-3H3,(H,23,26,28)
InChIKeyPYMPLVXENKOVPV-UHFFFAOYSA-N
XLogP3.77
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
(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
N-[4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-5-methyl-2-pyridinyl]acetamide
CID 138510377
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
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
(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
2-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-2-(6-cyano-2-pyridinyl)propanamide
CID 175915134
1-(6-methoxy-3-pyridinyl)propan-2-one
CID 19760371

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-2-(6-methoxy-3-pyridinyl)acetamide?
The IUPAC name of 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) is N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-2-(6-methoxy-3-pyridinyl)acetamide.
What is the SMILES notation for N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-2-(6-methoxy-3-pyridinyl)acetamide?
The canonical SMILES for N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-2-(6-methoxy-3-pyridinyl)acetamide is COc1ccc(CC(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4)c(Cl)cn2)cn1.
What is the InChIKey of N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-2-(6-methoxy-3-pyridinyl)acetamide?
The InChIKey is PYMPLVXENKOVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O2/c1-21(2)8-17-15(10-25-27(17)12-21)14-7-18(23-11-16(14)22)26-19(28)6-13-4-5-20(29-3)24-9-13/h4-5,7,9-11H,6,8,12H2,1-3H3,(H,23,26,28).
What are the key properties of N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-2-(6-methoxy-3-pyridinyl)acetamide?
N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-2-(6-methoxy-3-pyridinyl)acetamide has a molecular weight of 411.89 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-2-(6-methoxy-3-pyridinyl)acetamide is sourced from PubChem (CID 156780138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).