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

C20H22F2N6O — CID 74766608

IUPAC(2R)-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-/m1/s1
InChIKeyVUBFVTWUGYGHFW-MRXNPFEDSA-N
MW400.43 g/mol
LogP2.55
Rot. Bonds3

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

(2R)-4,4-difluoro-1-[1-[4-(4-methylpyrazol-1-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 74766608) has the molecular formula C20H22F2N6O and a molecular weight of 400.43 g/mol. Its IUPAC name is (2R)-4,4-difluoro-1-[1-[4-(4-methylpyrazol-1-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2R)-4,4-difluoro-1-[1-[4-(4-methylpyrazol-1-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID74766608
Molecular FormulaC20H22F2N6O
Molecular Weight400.43 g/mol
Exact Mass400.18
IUPAC Name(2R)-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-/m1/s1
InChIKeyVUBFVTWUGYGHFW-MRXNPFEDSA-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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Frequently Asked Questions

What is the IUPAC name of (2R)-4,4-difluoro-1-[1-[4-(4-methylpyrazol-1-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2R)-4,4-difluoro-1-[1-[4-(4-methylpyrazol-1-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carbonitrile (CID 74766608) is (2R)-4,4-difluoro-1-[1-[4-(4-methylpyrazol-1-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2R)-4,4-difluoro-1-[1-[4-(4-methylpyrazol-1-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2R)-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 (2R)-4,4-difluoro-1-[1-[4-(4-methylpyrazol-1-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is VUBFVTWUGYGHFW-MRXNPFEDSA-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-/m1/s1.
What are the key properties of (2R)-4,4-difluoro-1-[1-[4-(4-methylpyrazol-1-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carbonitrile?
(2R)-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 (2R)-4,4-difluoro-1-[1-[4-(4-methylpyrazol-1-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 74766608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).