methyl 6-[[1-(3-chloro-4-cyanophenyl)pyrrolidin-3-yl]carbamoyl]pyridine-3-carboxylate

C19H17ClN4O3 — CID 143882054

IUPACmethyl 6-[[1-(3-chloro-4-cyanophenyl)pyrrolidin-3-yl]carbamoyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)NC2CCN(c3ccc(C#N)c(Cl)c3)C2)nc1
InChIInChI=1S/C19H17ClN4O3/c1-27-19(26)13-3-5-17(22-10-13)18(25)23-14-6-7-24(11-14)15-4-2-12(9-21)16(20)8-15/h2-5,8,10,14H,6-7,11H2,1H3,(H,23,25)
InChIKeyUNHZMNGAHISAJP-UHFFFAOYSA-N
MW384.82 g/mol
LogP2.40
Rot. Bonds4

About methyl 6-[[1-(3-chloro-4-cyanophenyl)pyrrolidin-3-yl]carbamoyl]pyridine-3-carboxylate

methyl 6-[[1-(3-chloro-4-cyanophenyl)pyrrolidin-3-yl]carbamoyl]pyridine-3-carboxylate (PubChem CID 143882054) has the molecular formula C19H17ClN4O3 and a molecular weight of 384.82 g/mol. Its IUPAC name is methyl 6-[[1-(3-chloro-4-cyanophenyl)pyrrolidin-3-yl]carbamoyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[1-(3-chloro-4-cyanophenyl)pyrrolidin-3-yl]carbamoyl]pyridine-3-carboxylate
PubChem CID143882054
Molecular FormulaC19H17ClN4O3
Molecular Weight384.82 g/mol
Exact Mass384.10
IUPAC Namemethyl 6-[[1-(3-chloro-4-cyanophenyl)pyrrolidin-3-yl]carbamoyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)NC2CCN(c3ccc(C#N)c(Cl)c3)C2)nc1
InChIInChI=1S/C19H17ClN4O3/c1-27-19(26)13-3-5-17(22-10-13)18(25)23-14-6-7-24(11-14)15-4-2-12(9-21)16(20)8-15/h2-5,8,10,14H,6-7,11H2,1H3,(H,23,25)
InChIKeyUNHZMNGAHISAJP-UHFFFAOYSA-N
XLogP2.40
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1-(3-chloro-4-cyanophenyl)pyrrolidin-3-yl]-N-cyclopropylpyridine-2-carboxamide
CID 143882187
methyl 6-(cyclopentylcarbamoyl)pyridine-3-carboxylate
CID 31939115
2-chloro-4-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 62945565
5-N-tert-butyl-2-N-[(2S,3S)-1-(3-chloro-4-cyanophenyl)-2-methylpyrrolidin-3-yl]pyridine-2,5-dicarboxamide
CID 163572216
5-N-[(2S,3S)-1-(3-chloro-4-cyanophenyl)-2-methylpyrrolidin-3-yl]pyridine-2,5-dicarboxamide
CID 70960778
N-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-1-methylpyrazole-4-carboxamide
CID 86783658
2-chloro-4-[4-(3,5-dimethoxyanilino)piperidin-1-yl]benzonitrile
CID 133337445
2-[[1-(3-chloro-4-methylphenyl)pyrrolidin-3-yl]amino]acetonitrile
CID 117004666
tert-butyl-[(1R,2R)-2-[[1-(3-chloro-4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]carbamic acid
CID 71227275
5-cyano-N-[(3S)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]pyridine-2-carboxamide
CID 97052488
methyl 6-[[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]amino]pyridazine-3-carboxylate
CID 133438960
5-[4-(3-chloro-4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide
CID 66710305

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[1-(3-chloro-4-cyanophenyl)pyrrolidin-3-yl]carbamoyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[1-(3-chloro-4-cyanophenyl)pyrrolidin-3-yl]carbamoyl]pyridine-3-carboxylate (CID 143882054) is methyl 6-[[1-(3-chloro-4-cyanophenyl)pyrrolidin-3-yl]carbamoyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[1-(3-chloro-4-cyanophenyl)pyrrolidin-3-yl]carbamoyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[1-(3-chloro-4-cyanophenyl)pyrrolidin-3-yl]carbamoyl]pyridine-3-carboxylate is COC(=O)c1ccc(C(=O)NC2CCN(c3ccc(C#N)c(Cl)c3)C2)nc1.
What is the InChIKey of methyl 6-[[1-(3-chloro-4-cyanophenyl)pyrrolidin-3-yl]carbamoyl]pyridine-3-carboxylate?
The InChIKey is UNHZMNGAHISAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O3/c1-27-19(26)13-3-5-17(22-10-13)18(25)23-14-6-7-24(11-14)15-4-2-12(9-21)16(20)8-15/h2-5,8,10,14H,6-7,11H2,1H3,(H,23,25).
What are the key properties of methyl 6-[[1-(3-chloro-4-cyanophenyl)pyrrolidin-3-yl]carbamoyl]pyridine-3-carboxylate?
methyl 6-[[1-(3-chloro-4-cyanophenyl)pyrrolidin-3-yl]carbamoyl]pyridine-3-carboxylate has a molecular weight of 384.82 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[1-(3-chloro-4-cyanophenyl)pyrrolidin-3-yl]carbamoyl]pyridine-3-carboxylate is sourced from PubChem (CID 143882054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).