N-[3-[2-[bis(2-hydroxyethyl)amino]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide

C29H34F2N4O4 — CID 134609649

IUPACN-[3-[2-[bis(2-hydroxyethyl)amino]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cc(C2CCOCC2)nc(N(CCO)CCO)c1
InChIInChI=1S/C29H34F2N4O4/c1-19-3-4-23(33-28(38)21-5-8-32-26(16-21)29(2,30)31)18-24(19)22-15-25(20-6-13-39-14-7-20)34-27(17-22)35(9-11-36)10-12-37/h3-5,8,15-18,20,36-37H,6-7,9-14H2,1-2H3,(H,33,38)
InChIKeyVKXYATMSQGRBHS-UHFFFAOYSA-N
MW540.61 g/mol
LogP4.50
Rot. Bonds10

About N-[3-[2-[bis(2-hydroxyethyl)amino]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide

N-[3-[2-[bis(2-hydroxyethyl)amino]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide (PubChem CID 134609649) has the molecular formula C29H34F2N4O4 and a molecular weight of 540.61 g/mol. Its IUPAC name is N-[3-[2-[bis(2-hydroxyethyl)amino]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[2-[bis(2-hydroxyethyl)amino]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide
PubChem CID134609649
Molecular FormulaC29H34F2N4O4
Molecular Weight540.61 g/mol
Exact Mass540.25
IUPAC NameN-[3-[2-[bis(2-hydroxyethyl)amino]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cc(C2CCOCC2)nc(N(CCO)CCO)c1
InChIInChI=1S/C29H34F2N4O4/c1-19-3-4-23(33-28(38)21-5-8-32-26(16-21)29(2,30)31)18-24(19)22-15-25(20-6-13-39-14-7-20)34-27(17-22)35(9-11-36)10-12-37/h3-5,8,15-18,20,36-37H,6-7,9-14H2,1-2H3,(H,33,38)
InChIKeyVKXYATMSQGRBHS-UHFFFAOYSA-N
XLogP4.50
TPSA107.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.61
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[bis(2-hydroxyethyl)amino]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide?
The IUPAC name of N-[3-[2-[bis(2-hydroxyethyl)amino]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide (CID 134609649) is N-[3-[2-[bis(2-hydroxyethyl)amino]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[2-[bis(2-hydroxyethyl)amino]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[3-[2-[bis(2-hydroxyethyl)amino]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cc(C2CCOCC2)nc(N(CCO)CCO)c1.
What is the InChIKey of N-[3-[2-[bis(2-hydroxyethyl)amino]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide?
The InChIKey is VKXYATMSQGRBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N4O4/c1-19-3-4-23(33-28(38)21-5-8-32-26(16-21)29(2,30)31)18-24(19)22-15-25(20-6-13-39-14-7-20)34-27(17-22)35(9-11-36)10-12-37/h3-5,8,15-18,20,36-37H,6-7,9-14H2,1-2H3,(H,33,38).
What are the key properties of N-[3-[2-[bis(2-hydroxyethyl)amino]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide?
N-[3-[2-[bis(2-hydroxyethyl)amino]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide has a molecular weight of 540.61 g/mol, XLogP of 4.50, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[bis(2-hydroxyethyl)amino]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide is sourced from PubChem (CID 134609649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).