2-[[6-(3,3-difluoropyrrolidin-1-yl)-4-(oxan-4-yl)-2-pyridinyl]amino]pyridine-4-carbonitrile

C20H21F2N5O — CID 90067507

IUPAC2-[[6-(3,3-difluoropyrrolidin-1-yl)-4-(oxan-4-yl)-2-pyridinyl]amino]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(Nc2cc(C3CCOCC3)cc(N3CCC(F)(F)C3)n2)c1
InChIInChI=1S/C20H21F2N5O/c21-20(22)4-6-27(13-20)19-11-16(15-2-7-28-8-3-15)10-18(26-19)25-17-9-14(12-23)1-5-24-17/h1,5,9-11,15H,2-4,6-8,13H2,(H,24,25,26)
InChIKeyHINMBDRVCLOXLD-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.83
Rot. Bonds4

About 2-[[6-(3,3-difluoropyrrolidin-1-yl)-4-(oxan-4-yl)-2-pyridinyl]amino]pyridine-4-carbonitrile

2-[[6-(3,3-difluoropyrrolidin-1-yl)-4-(oxan-4-yl)-2-pyridinyl]amino]pyridine-4-carbonitrile (PubChem CID 90067507) has the molecular formula C20H21F2N5O and a molecular weight of 385.42 g/mol. Its IUPAC name is 2-[[6-(3,3-difluoropyrrolidin-1-yl)-4-(oxan-4-yl)-2-pyridinyl]amino]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[[6-(3,3-difluoropyrrolidin-1-yl)-4-(oxan-4-yl)-2-pyridinyl]amino]pyridine-4-carbonitrile
PubChem CID90067507
Molecular FormulaC20H21F2N5O
Molecular Weight385.42 g/mol
Exact Mass385.17
IUPAC Name2-[[6-(3,3-difluoropyrrolidin-1-yl)-4-(oxan-4-yl)-2-pyridinyl]amino]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(Nc2cc(C3CCOCC3)cc(N3CCC(F)(F)C3)n2)c1
InChIInChI=1S/C20H21F2N5O/c21-20(22)4-6-27(13-20)19-11-16(15-2-7-28-8-3-15)10-18(26-19)25-17-9-14(12-23)1-5-24-17/h1,5,9-11,15H,2-4,6-8,13H2,(H,24,25,26)
InChIKeyHINMBDRVCLOXLD-UHFFFAOYSA-N
XLogP3.83
TPSA74.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3,3-difluoropyrrolidin-1-yl)-4-(oxan-4-yl)-2-pyridinyl]amino]pyridine-4-carbonitrile?
The IUPAC name of 2-[[6-(3,3-difluoropyrrolidin-1-yl)-4-(oxan-4-yl)-2-pyridinyl]amino]pyridine-4-carbonitrile (CID 90067507) is 2-[[6-(3,3-difluoropyrrolidin-1-yl)-4-(oxan-4-yl)-2-pyridinyl]amino]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[[6-(3,3-difluoropyrrolidin-1-yl)-4-(oxan-4-yl)-2-pyridinyl]amino]pyridine-4-carbonitrile?
The canonical SMILES for 2-[[6-(3,3-difluoropyrrolidin-1-yl)-4-(oxan-4-yl)-2-pyridinyl]amino]pyridine-4-carbonitrile is N#Cc1ccnc(Nc2cc(C3CCOCC3)cc(N3CCC(F)(F)C3)n2)c1.
What is the InChIKey of 2-[[6-(3,3-difluoropyrrolidin-1-yl)-4-(oxan-4-yl)-2-pyridinyl]amino]pyridine-4-carbonitrile?
The InChIKey is HINMBDRVCLOXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5O/c21-20(22)4-6-27(13-20)19-11-16(15-2-7-28-8-3-15)10-18(26-19)25-17-9-14(12-23)1-5-24-17/h1,5,9-11,15H,2-4,6-8,13H2,(H,24,25,26).
What are the key properties of 2-[[6-(3,3-difluoropyrrolidin-1-yl)-4-(oxan-4-yl)-2-pyridinyl]amino]pyridine-4-carbonitrile?
2-[[6-(3,3-difluoropyrrolidin-1-yl)-4-(oxan-4-yl)-2-pyridinyl]amino]pyridine-4-carbonitrile has a molecular weight of 385.42 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(3,3-difluoropyrrolidin-1-yl)-4-(oxan-4-yl)-2-pyridinyl]amino]pyridine-4-carbonitrile is sourced from PubChem (CID 90067507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).