1-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]piperidine-3-carboxamide

C16H19ClN4O — CID 3968198

IUPAC1-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]piperidine-3-carboxamide
SMILESNC(=O)C1CCCN(Cc2cccn2-c2cccnc2Cl)C1
InChIInChI=1S/C16H19ClN4O/c17-15-14(6-1-7-19-15)21-9-3-5-13(21)11-20-8-2-4-12(10-20)16(18)22/h1,3,5-7,9,12H,2,4,8,10-11H2,(H2,18,22)
InChIKeyZVPWUWQZKFJUDJ-UHFFFAOYSA-N
MW318.81 g/mol
LogP2.22
Rot. Bonds4

About 1-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]piperidine-3-carboxamide

1-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]piperidine-3-carboxamide (PubChem CID 3968198) has the molecular formula C16H19ClN4O and a molecular weight of 318.81 g/mol. Its IUPAC name is 1-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]piperidine-3-carboxamide
PubChem CID3968198
Molecular FormulaC16H19ClN4O
Molecular Weight318.81 g/mol
Exact Mass318.12
IUPAC Name1-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]piperidine-3-carboxamide
SMILESNC(=O)C1CCCN(Cc2cccn2-c2cccnc2Cl)C1
InChIInChI=1S/C16H19ClN4O/c17-15-14(6-1-7-19-15)21-9-3-5-13(21)11-20-8-2-4-12(10-20)16(18)22/h1,3,5-7,9,12H,2,4,8,10-11H2,(H2,18,22)
InChIKeyZVPWUWQZKFJUDJ-UHFFFAOYSA-N
XLogP2.22
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.81
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(4-chlorophenyl)-[(3R)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]methanone
CID 42520305
2-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 3276737
(3S)-1-[(2-chlorophenyl)methyl]piperidine-3-carboxamide
CID 6962119
(3S)-1-[2-(2-chloro-3-pyridinyl)acetyl]piperidine-3-carboxamide
CID 172908612
1-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]-4-(2-fluorophenyl)piperazine
CID 3326668
1-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 6456279
(3S)-1-[(2,3-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 26458106
methyl 1-[(2-chloro-3-pyridinyl)methyl]piperidine-3-carboxylate
CID 25229111
1-[(2-amino-6-chlorophenyl)methyl]piperidine-3-carboxamide
CID 63745227
1-[(2,3-dichlorophenyl)methyl]piperidine-3-carboxamide;hydrochloride
CID 66770544
1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]piperidine-3-carboxamide
CID 80611271
1-[[2-(aminomethyl)-4-pyridinyl]methyl]piperidine-3-carboxamide
CID 63889418

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]piperidine-3-carboxamide?
The IUPAC name of 1-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]piperidine-3-carboxamide (CID 3968198) is 1-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]piperidine-3-carboxamide is NC(=O)C1CCCN(Cc2cccn2-c2cccnc2Cl)C1.
What is the InChIKey of 1-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]piperidine-3-carboxamide?
The InChIKey is ZVPWUWQZKFJUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O/c17-15-14(6-1-7-19-15)21-9-3-5-13(21)11-20-8-2-4-12(10-20)16(18)22/h1,3,5-7,9,12H,2,4,8,10-11H2,(H2,18,22).
What are the key properties of 1-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]piperidine-3-carboxamide?
1-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]piperidine-3-carboxamide has a molecular weight of 318.81 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 3968198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).