(3S)-1-[(3,4-difluorophenyl)methyl]-N-[6-(1H-pyrrol-2-yl)-3-pyridinyl]piperidine-3-carboxamide

C22H22F2N4O — CID 162674155

IUPAC(3S)-1-[(3,4-difluorophenyl)methyl]-N-[6-(1H-pyrrol-2-yl)-3-pyridinyl]piperidine-3-carboxamide
SMILESO=C(Nc1ccc(-c2ccc[nH]2)nc1)[C@H]1CCCN(Cc2ccc(F)c(F)c2)C1
InChIInChI=1S/C22H22F2N4O/c23-18-7-5-15(11-19(18)24)13-28-10-2-3-16(14-28)22(29)27-17-6-8-21(26-12-17)20-4-1-9-25-20/h1,4-9,11-12,16,25H,2-3,10,13-14H2,(H,27,29)/t16-/m0/s1
InChIKeyVHMIYNGWKPBCLO-INIZCTEOSA-N
MW396.44 g/mol
LogP4.21
Rot. Bonds5

About (3S)-1-[(3,4-difluorophenyl)methyl]-N-[6-(1H-pyrrol-2-yl)-3-pyridinyl]piperidine-3-carboxamide

(3S)-1-[(3,4-difluorophenyl)methyl]-N-[6-(1H-pyrrol-2-yl)-3-pyridinyl]piperidine-3-carboxamide (PubChem CID 162674155) has the molecular formula C22H22F2N4O and a molecular weight of 396.44 g/mol. Its IUPAC name is (3S)-1-[(3,4-difluorophenyl)methyl]-N-[6-(1H-pyrrol-2-yl)-3-pyridinyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(3,4-difluorophenyl)methyl]-N-[6-(1H-pyrrol-2-yl)-3-pyridinyl]piperidine-3-carboxamide
PubChem CID162674155
Molecular FormulaC22H22F2N4O
Molecular Weight396.44 g/mol
Exact Mass396.18
IUPAC Name(3S)-1-[(3,4-difluorophenyl)methyl]-N-[6-(1H-pyrrol-2-yl)-3-pyridinyl]piperidine-3-carboxamide
SMILESO=C(Nc1ccc(-c2ccc[nH]2)nc1)[C@H]1CCCN(Cc2ccc(F)c(F)c2)C1
InChIInChI=1S/C22H22F2N4O/c23-18-7-5-15(11-19(18)24)13-28-10-2-3-16(14-28)22(29)27-17-6-8-21(26-12-17)20-4-1-9-25-20/h1,4-9,11-12,16,25H,2-3,10,13-14H2,(H,27,29)/t16-/m0/s1
InChIKeyVHMIYNGWKPBCLO-INIZCTEOSA-N
XLogP4.21
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

CID 10172738
CID 10172738
CID 44399308
CID 44399308
CID 44399613
CID 44399613
CID 44399643
CID 44399643
CID 44399722
CID 44399722
CID 44453511
CID 44453511
CID 44453570
CID 44453570
CID 168273572
CID 168273572
CID 3000162
CID 3000162
CID 11568741
CID 11568741
CID 11597758
CID 11597758
CID 11706443
CID 11706443

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3,4-difluorophenyl)methyl]-N-[6-(1H-pyrrol-2-yl)-3-pyridinyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[(3,4-difluorophenyl)methyl]-N-[6-(1H-pyrrol-2-yl)-3-pyridinyl]piperidine-3-carboxamide (CID 162674155) is (3S)-1-[(3,4-difluorophenyl)methyl]-N-[6-(1H-pyrrol-2-yl)-3-pyridinyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(3,4-difluorophenyl)methyl]-N-[6-(1H-pyrrol-2-yl)-3-pyridinyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(3,4-difluorophenyl)methyl]-N-[6-(1H-pyrrol-2-yl)-3-pyridinyl]piperidine-3-carboxamide is O=C(Nc1ccc(-c2ccc[nH]2)nc1)[C@H]1CCCN(Cc2ccc(F)c(F)c2)C1.
What is the InChIKey of (3S)-1-[(3,4-difluorophenyl)methyl]-N-[6-(1H-pyrrol-2-yl)-3-pyridinyl]piperidine-3-carboxamide?
The InChIKey is VHMIYNGWKPBCLO-INIZCTEOSA-N. The full InChI is InChI=1S/C22H22F2N4O/c23-18-7-5-15(11-19(18)24)13-28-10-2-3-16(14-28)22(29)27-17-6-8-21(26-12-17)20-4-1-9-25-20/h1,4-9,11-12,16,25H,2-3,10,13-14H2,(H,27,29)/t16-/m0/s1.
What are the key properties of (3S)-1-[(3,4-difluorophenyl)methyl]-N-[6-(1H-pyrrol-2-yl)-3-pyridinyl]piperidine-3-carboxamide?
(3S)-1-[(3,4-difluorophenyl)methyl]-N-[6-(1H-pyrrol-2-yl)-3-pyridinyl]piperidine-3-carboxamide has a molecular weight of 396.44 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3,4-difluorophenyl)methyl]-N-[6-(1H-pyrrol-2-yl)-3-pyridinyl]piperidine-3-carboxamide is sourced from PubChem (CID 162674155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).