4-[4-[3-(2-chloro-3-pyridinyl)pyrrolidine-1-carbonyl]-5-cyclopropylpyrazol-1-yl]-N-(2-fluorophenyl)piperidine-1-carboxamide

C28H30ClFN6O2 — CID 58838402

IUPAC4-[4-[3-(2-chloro-3-pyridinyl)pyrrolidine-1-carbonyl]-5-cyclopropylpyrazol-1-yl]-N-(2-fluorophenyl)piperidine-1-carboxamide
SMILESO=C(Nc1ccccc1F)N1CCC(n2ncc(C(=O)N3CCC(c4cccnc4Cl)C3)c2C2CC2)CC1
InChIInChI=1S/C28H30ClFN6O2/c29-26-21(4-3-12-31-26)19-9-13-35(17-19)27(37)22-16-32-36(25(22)18-7-8-18)20-10-14-34(15-11-20)28(38)33-24-6-2-1-5-23(24)30/h1-6,12,16,18-20H,7-11,13-15,17H2,(H,33,38)
InChIKeyKKGFIAWRPOKCSK-UHFFFAOYSA-N
MW537.04 g/mol
LogP5.45
Rot. Bonds5

About 4-[4-[3-(2-chloro-3-pyridinyl)pyrrolidine-1-carbonyl]-5-cyclopropylpyrazol-1-yl]-N-(2-fluorophenyl)piperidine-1-carboxamide

4-[4-[3-(2-chloro-3-pyridinyl)pyrrolidine-1-carbonyl]-5-cyclopropylpyrazol-1-yl]-N-(2-fluorophenyl)piperidine-1-carboxamide (PubChem CID 58838402) has the molecular formula C28H30ClFN6O2 and a molecular weight of 537.04 g/mol. Its IUPAC name is 4-[4-[3-(2-chloro-3-pyridinyl)pyrrolidine-1-carbonyl]-5-cyclopropylpyrazol-1-yl]-N-(2-fluorophenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[3-(2-chloro-3-pyridinyl)pyrrolidine-1-carbonyl]-5-cyclopropylpyrazol-1-yl]-N-(2-fluorophenyl)piperidine-1-carboxamide
PubChem CID58838402
Molecular FormulaC28H30ClFN6O2
Molecular Weight537.04 g/mol
Exact Mass536.21
IUPAC Name4-[4-[3-(2-chloro-3-pyridinyl)pyrrolidine-1-carbonyl]-5-cyclopropylpyrazol-1-yl]-N-(2-fluorophenyl)piperidine-1-carboxamide
SMILESO=C(Nc1ccccc1F)N1CCC(n2ncc(C(=O)N3CCC(c4cccnc4Cl)C3)c2C2CC2)CC1
InChIInChI=1S/C28H30ClFN6O2/c29-26-21(4-3-12-31-26)19-9-13-35(17-19)27(37)22-16-32-36(25(22)18-7-8-18)20-10-14-34(15-11-20)28(38)33-24-6-2-1-5-23(24)30/h1-6,12,16,18-20H,7-11,13-15,17H2,(H,33,38)
InChIKeyKKGFIAWRPOKCSK-UHFFFAOYSA-N
XLogP5.45
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.04
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(2-chloro-3-pyridinyl)pyrrolidine-1-carbonyl]-5-cyclopropylpyrazol-1-yl]-N-(2-fluorophenyl)piperidine-1-carboxamide?
The IUPAC name of 4-[4-[3-(2-chloro-3-pyridinyl)pyrrolidine-1-carbonyl]-5-cyclopropylpyrazol-1-yl]-N-(2-fluorophenyl)piperidine-1-carboxamide (CID 58838402) is 4-[4-[3-(2-chloro-3-pyridinyl)pyrrolidine-1-carbonyl]-5-cyclopropylpyrazol-1-yl]-N-(2-fluorophenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[4-[3-(2-chloro-3-pyridinyl)pyrrolidine-1-carbonyl]-5-cyclopropylpyrazol-1-yl]-N-(2-fluorophenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[4-[3-(2-chloro-3-pyridinyl)pyrrolidine-1-carbonyl]-5-cyclopropylpyrazol-1-yl]-N-(2-fluorophenyl)piperidine-1-carboxamide is O=C(Nc1ccccc1F)N1CCC(n2ncc(C(=O)N3CCC(c4cccnc4Cl)C3)c2C2CC2)CC1.
What is the InChIKey of 4-[4-[3-(2-chloro-3-pyridinyl)pyrrolidine-1-carbonyl]-5-cyclopropylpyrazol-1-yl]-N-(2-fluorophenyl)piperidine-1-carboxamide?
The InChIKey is KKGFIAWRPOKCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN6O2/c29-26-21(4-3-12-31-26)19-9-13-35(17-19)27(37)22-16-32-36(25(22)18-7-8-18)20-10-14-34(15-11-20)28(38)33-24-6-2-1-5-23(24)30/h1-6,12,16,18-20H,7-11,13-15,17H2,(H,33,38).
What are the key properties of 4-[4-[3-(2-chloro-3-pyridinyl)pyrrolidine-1-carbonyl]-5-cyclopropylpyrazol-1-yl]-N-(2-fluorophenyl)piperidine-1-carboxamide?
4-[4-[3-(2-chloro-3-pyridinyl)pyrrolidine-1-carbonyl]-5-cyclopropylpyrazol-1-yl]-N-(2-fluorophenyl)piperidine-1-carboxamide has a molecular weight of 537.04 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(2-chloro-3-pyridinyl)pyrrolidine-1-carbonyl]-5-cyclopropylpyrazol-1-yl]-N-(2-fluorophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 58838402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).