(2S)-4,4-difluoro-1-[1-[4-(4-methylpyrazol-1-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carbonitrile

C20H22F2N6O — CID 118450397

IUPAC(2S)-4,4-difluoro-1-[1-[4-(4-methylpyrazol-1-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carbonitrile
SMILESCc1cnn(-c2ccncc2N2CCC(C(=O)N3CC(F)(F)C[C@H]3C#N)CC2)c1
InChIInChI=1S/C20H22F2N6O/c1-14-10-25-28(12-14)17-2-5-24-11-18(17)26-6-3-15(4-7-26)19(29)27-13-20(21,22)8-16(27)9-23/h2,5,10-12,15-16H,3-4,6-8,13H2,1H3/t16-/m0/s1
InChIKeyVUBFVTWUGYGHFW-INIZCTEOSA-N
MW400.43 g/mol
LogP2.55
Rot. Bonds3

About (2S)-4,4-difluoro-1-[1-[4-(4-methylpyrazol-1-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carbonitrile

(2S)-4,4-difluoro-1-[1-[4-(4-methylpyrazol-1-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 118450397) has the molecular formula C20H22F2N6O and a molecular weight of 400.43 g/mol. Its IUPAC name is (2S)-4,4-difluoro-1-[1-[4-(4-methylpyrazol-1-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-4,4-difluoro-1-[1-[4-(4-methylpyrazol-1-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID118450397
Molecular FormulaC20H22F2N6O
Molecular Weight400.43 g/mol
Exact Mass400.18
IUPAC Name(2S)-4,4-difluoro-1-[1-[4-(4-methylpyrazol-1-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carbonitrile
SMILESCc1cnn(-c2ccncc2N2CCC(C(=O)N3CC(F)(F)C[C@H]3C#N)CC2)c1
InChIInChI=1S/C20H22F2N6O/c1-14-10-25-28(12-14)17-2-5-24-11-18(17)26-6-3-15(4-7-26)19(29)27-13-20(21,22)8-16(27)9-23/h2,5,10-12,15-16H,3-4,6-8,13H2,1H3/t16-/m0/s1
InChIKeyVUBFVTWUGYGHFW-INIZCTEOSA-N
XLogP2.55
TPSA78.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Cholesterol 24-hydroxylase-IN-1
CID 118450616
1-(4-(4-cyclopropyl-1H-pyrazol-1-yl)pyridin-3-yl)-N,N-dimethylpiperidine-4-carboxamide
CID 118450464
N,N-dimethyl-1-[4-[4-(trifluoromethyl)pyrazol-1-yl]pyridin-3-yl]piperidine-4-carboxamide
CID 118450657
N,N-dimethyl-1-(4-pyrazol-1-yl-3-pyridinyl)piperidine-4-carboxamide
CID 118450716
1-(4-(4-bromo-1H-pyrazol-1-yl)pyridin-3-yl)-N,N-dimethylpiperidine-4-carboxamide
CID 118450728
1-(4-(4-chloro-1H-pyrazol-1-yl)pyridin-3-yl)-N,N-dimethylpiperidine-4-carboxamide
CID 118450730
N,N-dimethyl-1-[4-(3-methylpyrazol-1-yl)-3-pyridinyl]piperidine-4-carboxamide
CID 118450576
US9963443, Reference Example 5
CID 76283990
US9963443, Reference Example 20
CID 76284254
US9963443, Reference Example 26
CID 76284255
US9963443, Reference Example 4
CID 118450573
(1S,11S)-14-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
CID 110202041

Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-difluoro-1-[1-[4-(4-methylpyrazol-1-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-4,4-difluoro-1-[1-[4-(4-methylpyrazol-1-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carbonitrile (CID 118450397) is (2S)-4,4-difluoro-1-[1-[4-(4-methylpyrazol-1-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-4,4-difluoro-1-[1-[4-(4-methylpyrazol-1-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-4,4-difluoro-1-[1-[4-(4-methylpyrazol-1-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carbonitrile is Cc1cnn(-c2ccncc2N2CCC(C(=O)N3CC(F)(F)C[C@H]3C#N)CC2)c1.
What is the InChIKey of (2S)-4,4-difluoro-1-[1-[4-(4-methylpyrazol-1-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is VUBFVTWUGYGHFW-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22F2N6O/c1-14-10-25-28(12-14)17-2-5-24-11-18(17)26-6-3-15(4-7-26)19(29)27-13-20(21,22)8-16(27)9-23/h2,5,10-12,15-16H,3-4,6-8,13H2,1H3/t16-/m0/s1.
What are the key properties of (2S)-4,4-difluoro-1-[1-[4-(4-methylpyrazol-1-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carbonitrile?
(2S)-4,4-difluoro-1-[1-[4-(4-methylpyrazol-1-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 400.43 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4-difluoro-1-[1-[4-(4-methylpyrazol-1-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 118450397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).