2-(1,1-difluoropropyl)-N-[5-[2-(4-hydroxypiperidin-1-yl)-6-(oxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide

C30H35F2N5O3 — CID 134609656

IUPAC2-(1,1-difluoropropyl)-N-[5-[2-(4-hydroxypiperidin-1-yl)-6-(oxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide
SMILESCCC(F)(F)c1cc(C(=O)Nc2cnc(C)c(-c3cc(C4CCOCC4)nc(N4CCC(O)CC4)c3)c2)ccn1
InChIInChI=1S/C30H35F2N5O3/c1-3-30(31,32)27-15-21(4-9-33-27)29(39)35-23-17-25(19(2)34-18-23)22-14-26(20-7-12-40-13-8-20)36-28(16-22)37-10-5-24(38)6-11-37/h4,9,14-18,20,24,38H,3,5-8,10-13H2,1-2H3,(H,35,39)
InChIKeyCICBFOYFWKEYGW-UHFFFAOYSA-N
MW551.64 g/mol
LogP5.46
Rot. Bonds7

About 2-(1,1-difluoropropyl)-N-[5-[2-(4-hydroxypiperidin-1-yl)-6-(oxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide

2-(1,1-difluoropropyl)-N-[5-[2-(4-hydroxypiperidin-1-yl)-6-(oxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide (PubChem CID 134609656) has the molecular formula C30H35F2N5O3 and a molecular weight of 551.64 g/mol. Its IUPAC name is 2-(1,1-difluoropropyl)-N-[5-[2-(4-hydroxypiperidin-1-yl)-6-(oxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(1,1-difluoropropyl)-N-[5-[2-(4-hydroxypiperidin-1-yl)-6-(oxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide
PubChem CID134609656
Molecular FormulaC30H35F2N5O3
Molecular Weight551.64 g/mol
Exact Mass551.27
IUPAC Name2-(1,1-difluoropropyl)-N-[5-[2-(4-hydroxypiperidin-1-yl)-6-(oxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide
SMILESCCC(F)(F)c1cc(C(=O)Nc2cnc(C)c(-c3cc(C4CCOCC4)nc(N4CCC(O)CC4)c3)c2)ccn1
InChIInChI=1S/C30H35F2N5O3/c1-3-30(31,32)27-15-21(4-9-33-27)29(39)35-23-17-25(19(2)34-18-23)22-14-26(20-7-12-40-13-8-20)36-28(16-22)37-10-5-24(38)6-11-37/h4,9,14-18,20,24,38H,3,5-8,10-13H2,1-2H3,(H,35,39)
InChIKeyCICBFOYFWKEYGW-UHFFFAOYSA-N
XLogP5.46
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.64
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoropropyl)-N-[5-[2-(4-hydroxypiperidin-1-yl)-6-(oxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide?
The IUPAC name of 2-(1,1-difluoropropyl)-N-[5-[2-(4-hydroxypiperidin-1-yl)-6-(oxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide (CID 134609656) is 2-(1,1-difluoropropyl)-N-[5-[2-(4-hydroxypiperidin-1-yl)-6-(oxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(1,1-difluoropropyl)-N-[5-[2-(4-hydroxypiperidin-1-yl)-6-(oxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(1,1-difluoropropyl)-N-[5-[2-(4-hydroxypiperidin-1-yl)-6-(oxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide is CCC(F)(F)c1cc(C(=O)Nc2cnc(C)c(-c3cc(C4CCOCC4)nc(N4CCC(O)CC4)c3)c2)ccn1.
What is the InChIKey of 2-(1,1-difluoropropyl)-N-[5-[2-(4-hydroxypiperidin-1-yl)-6-(oxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide?
The InChIKey is CICBFOYFWKEYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2N5O3/c1-3-30(31,32)27-15-21(4-9-33-27)29(39)35-23-17-25(19(2)34-18-23)22-14-26(20-7-12-40-13-8-20)36-28(16-22)37-10-5-24(38)6-11-37/h4,9,14-18,20,24,38H,3,5-8,10-13H2,1-2H3,(H,35,39).
What are the key properties of 2-(1,1-difluoropropyl)-N-[5-[2-(4-hydroxypiperidin-1-yl)-6-(oxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide?
2-(1,1-difluoropropyl)-N-[5-[2-(4-hydroxypiperidin-1-yl)-6-(oxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide has a molecular weight of 551.64 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoropropyl)-N-[5-[2-(4-hydroxypiperidin-1-yl)-6-(oxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide is sourced from PubChem (CID 134609656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).