(3S)-N-[4-[1-(3,5-difluorobenzoyl)piperidin-4-yl]phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide

C27H27F2N5O2 — CID 90012897

IUPAC(3S)-N-[4-[1-(3,5-difluorobenzoyl)piperidin-4-yl]phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide
SMILESO=C(c1cc(F)cc(F)c1)N1CCC(c2ccc(N(C(=O)[C@H]3CCNC3)c3cccnn3)cc2)CC1
InChIInChI=1S/C27H27F2N5O2/c28-22-14-21(15-23(29)16-22)26(35)33-12-8-19(9-13-33)18-3-5-24(6-4-18)34(25-2-1-10-31-32-25)27(36)20-7-11-30-17-20/h1-6,10,14-16,19-20,30H,7-9,11-13,17H2/t20-/m0/s1
InChIKeyPRHMFNJMYJGZAL-FQEVSTJZSA-N
MW491.54 g/mol
LogP4.05
Rot. Bonds5

About (3S)-N-[4-[1-(3,5-difluorobenzoyl)piperidin-4-yl]phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide

(3S)-N-[4-[1-(3,5-difluorobenzoyl)piperidin-4-yl]phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide (PubChem CID 90012897) has the molecular formula C27H27F2N5O2 and a molecular weight of 491.54 g/mol. Its IUPAC name is (3S)-N-[4-[1-(3,5-difluorobenzoyl)piperidin-4-yl]phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[4-[1-(3,5-difluorobenzoyl)piperidin-4-yl]phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide
PubChem CID90012897
Molecular FormulaC27H27F2N5O2
Molecular Weight491.54 g/mol
Exact Mass491.21
IUPAC Name(3S)-N-[4-[1-(3,5-difluorobenzoyl)piperidin-4-yl]phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide
SMILESO=C(c1cc(F)cc(F)c1)N1CCC(c2ccc(N(C(=O)[C@H]3CCNC3)c3cccnn3)cc2)CC1
InChIInChI=1S/C27H27F2N5O2/c28-22-14-21(15-23(29)16-22)26(35)33-12-8-19(9-13-33)18-3-5-24(6-4-18)34(25-2-1-10-31-32-25)27(36)20-7-11-30-17-20/h1-6,10,14-16,19-20,30H,7-9,11-13,17H2/t20-/m0/s1
InChIKeyPRHMFNJMYJGZAL-FQEVSTJZSA-N
XLogP4.05
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-[1-(3,5-difluorobenzoyl)piperidin-4-yl]phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[4-[1-(3,5-difluorobenzoyl)piperidin-4-yl]phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide (CID 90012897) is (3S)-N-[4-[1-(3,5-difluorobenzoyl)piperidin-4-yl]phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[4-[1-(3,5-difluorobenzoyl)piperidin-4-yl]phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[4-[1-(3,5-difluorobenzoyl)piperidin-4-yl]phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide is O=C(c1cc(F)cc(F)c1)N1CCC(c2ccc(N(C(=O)[C@H]3CCNC3)c3cccnn3)cc2)CC1.
What is the InChIKey of (3S)-N-[4-[1-(3,5-difluorobenzoyl)piperidin-4-yl]phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide?
The InChIKey is PRHMFNJMYJGZAL-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H27F2N5O2/c28-22-14-21(15-23(29)16-22)26(35)33-12-8-19(9-13-33)18-3-5-24(6-4-18)34(25-2-1-10-31-32-25)27(36)20-7-11-30-17-20/h1-6,10,14-16,19-20,30H,7-9,11-13,17H2/t20-/m0/s1.
What are the key properties of (3S)-N-[4-[1-(3,5-difluorobenzoyl)piperidin-4-yl]phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide?
(3S)-N-[4-[1-(3,5-difluorobenzoyl)piperidin-4-yl]phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide has a molecular weight of 491.54 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-[1-(3,5-difluorobenzoyl)piperidin-4-yl]phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 90012897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).