(2-amino-3-pyridinyl)-[3-(difluoromethyl)-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]methanone

C22H21F2N5O — CID 24994414

IUPAC(2-amino-3-pyridinyl)-[3-(difluoromethyl)-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]methanone
SMILESNc1ncccc1C(=O)c1nc(N2CCNC(c3ccccc3)C2)ccc1C(F)F
InChIInChI=1S/C22H21F2N5O/c23-21(24)15-8-9-18(28-19(15)20(30)16-7-4-10-27-22(16)25)29-12-11-26-17(13-29)14-5-2-1-3-6-14/h1-10,17,21,26H,11-13H2,(H2,25,27)
InChIKeyQPBRZXSPHZHABL-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.38
Rot. Bonds5

About (2-amino-3-pyridinyl)-[3-(difluoromethyl)-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]methanone

(2-amino-3-pyridinyl)-[3-(difluoromethyl)-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]methanone (PubChem CID 24994414) has the molecular formula C22H21F2N5O and a molecular weight of 409.44 g/mol. Its IUPAC name is (2-amino-3-pyridinyl)-[3-(difluoromethyl)-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name(2-amino-3-pyridinyl)-[3-(difluoromethyl)-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]methanone
PubChem CID24994414
Molecular FormulaC22H21F2N5O
Molecular Weight409.44 g/mol
Exact Mass409.17
IUPAC Name(2-amino-3-pyridinyl)-[3-(difluoromethyl)-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]methanone
SMILESNc1ncccc1C(=O)c1nc(N2CCNC(c3ccccc3)C2)ccc1C(F)F
InChIInChI=1S/C22H21F2N5O/c23-21(24)15-8-9-18(28-19(15)20(30)16-7-4-10-27-22(16)25)29-12-11-26-17(13-29)14-5-2-1-3-6-14/h1-10,17,21,26H,11-13H2,(H2,25,27)
InChIKeyQPBRZXSPHZHABL-UHFFFAOYSA-N
XLogP3.38
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-amino-3-pyridinyl)-[3-(difluoromethyl)-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]methanone?
The IUPAC name of (2-amino-3-pyridinyl)-[3-(difluoromethyl)-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]methanone (CID 24994414) is (2-amino-3-pyridinyl)-[3-(difluoromethyl)-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]methanone.
What is the SMILES notation for (2-amino-3-pyridinyl)-[3-(difluoromethyl)-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]methanone?
The canonical SMILES for (2-amino-3-pyridinyl)-[3-(difluoromethyl)-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]methanone is Nc1ncccc1C(=O)c1nc(N2CCNC(c3ccccc3)C2)ccc1C(F)F.
What is the InChIKey of (2-amino-3-pyridinyl)-[3-(difluoromethyl)-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]methanone?
The InChIKey is QPBRZXSPHZHABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O/c23-21(24)15-8-9-18(28-19(15)20(30)16-7-4-10-27-22(16)25)29-12-11-26-17(13-29)14-5-2-1-3-6-14/h1-10,17,21,26H,11-13H2,(H2,25,27).
What are the key properties of (2-amino-3-pyridinyl)-[3-(difluoromethyl)-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]methanone?
(2-amino-3-pyridinyl)-[3-(difluoromethyl)-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]methanone has a molecular weight of 409.44 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-pyridinyl)-[3-(difluoromethyl)-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]methanone is sourced from PubChem (CID 24994414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).