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

C27H31F2N5O3 — CID 134609593

IUPAC2-(1,1-difluoropropyl)-N-[5-[2-(2-hydroxyethylamino)-6-(oxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide
SMILESCCC(F)(F)c1cc(C(=O)Nc2cnc(C)c(-c3cc(NCCO)nc(C4CCOCC4)c3)c2)ccn1
InChIInChI=1S/C27H31F2N5O3/c1-3-27(28,29)24-13-19(4-7-30-24)26(36)33-21-15-22(17(2)32-16-21)20-12-23(18-5-10-37-11-6-18)34-25(14-20)31-8-9-35/h4,7,12-16,18,35H,3,5-6,8-11H2,1-2H3,(H,31,34)(H,33,36)
InChIKeyHMBWCHRXEYRESX-UHFFFAOYSA-N
MW511.57 g/mol
LogP4.90
Rot. Bonds9

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

2-(1,1-difluoropropyl)-N-[5-[2-(2-hydroxyethylamino)-6-(oxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide (PubChem CID 134609593) has the molecular formula C27H31F2N5O3 and a molecular weight of 511.57 g/mol. Its IUPAC name is 2-(1,1-difluoropropyl)-N-[5-[2-(2-hydroxyethylamino)-6-(oxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(1,1-difluoropropyl)-N-[5-[2-(2-hydroxyethylamino)-6-(oxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide
PubChem CID134609593
Molecular FormulaC27H31F2N5O3
Molecular Weight511.57 g/mol
Exact Mass511.24
IUPAC Name2-(1,1-difluoropropyl)-N-[5-[2-(2-hydroxyethylamino)-6-(oxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide
SMILESCCC(F)(F)c1cc(C(=O)Nc2cnc(C)c(-c3cc(NCCO)nc(C4CCOCC4)c3)c2)ccn1
InChIInChI=1S/C27H31F2N5O3/c1-3-27(28,29)24-13-19(4-7-30-24)26(36)33-21-15-22(17(2)32-16-21)20-12-23(18-5-10-37-11-6-18)34-25(14-20)31-8-9-35/h4,7,12-16,18,35H,3,5-6,8-11H2,1-2H3,(H,31,34)(H,33,36)
InChIKeyHMBWCHRXEYRESX-UHFFFAOYSA-N
XLogP4.90
TPSA109.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.57
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoropropyl)-N-[5-[2-(2-hydroxyethylamino)-6-(oxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide?
The IUPAC name of 2-(1,1-difluoropropyl)-N-[5-[2-(2-hydroxyethylamino)-6-(oxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide (CID 134609593) is 2-(1,1-difluoropropyl)-N-[5-[2-(2-hydroxyethylamino)-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-(2-hydroxyethylamino)-6-(oxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(1,1-difluoropropyl)-N-[5-[2-(2-hydroxyethylamino)-6-(oxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide is CCC(F)(F)c1cc(C(=O)Nc2cnc(C)c(-c3cc(NCCO)nc(C4CCOCC4)c3)c2)ccn1.
What is the InChIKey of 2-(1,1-difluoropropyl)-N-[5-[2-(2-hydroxyethylamino)-6-(oxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide?
The InChIKey is HMBWCHRXEYRESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N5O3/c1-3-27(28,29)24-13-19(4-7-30-24)26(36)33-21-15-22(17(2)32-16-21)20-12-23(18-5-10-37-11-6-18)34-25(14-20)31-8-9-35/h4,7,12-16,18,35H,3,5-6,8-11H2,1-2H3,(H,31,34)(H,33,36).
What are the key properties of 2-(1,1-difluoropropyl)-N-[5-[2-(2-hydroxyethylamino)-6-(oxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide?
2-(1,1-difluoropropyl)-N-[5-[2-(2-hydroxyethylamino)-6-(oxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide has a molecular weight of 511.57 g/mol, XLogP of 4.90, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoropropyl)-N-[5-[2-(2-hydroxyethylamino)-6-(oxan-4-yl)-4-pyridinyl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide is sourced from PubChem (CID 134609593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).