N-[1-(3,5-difluorophenoxy)-4-[(1-ethynylcyclohexyl)amino]butan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide

C31H41F2N5O4S — CID 91401828

IUPACN-[1-(3,5-difluorophenoxy)-4-[(1-ethynylcyclohexyl)amino]butan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide
SMILESC#CC1(NCCC(COc2cc(F)cc(F)c2)NC(=O)c2cc(NCC3CC3C)nc(N(C)S(C)(=O)=O)c2)CCCCC1
InChIInChI=1S/C31H41F2N5O4S/c1-5-31(10-7-6-8-11-31)35-12-9-26(20-42-27-17-24(32)16-25(33)18-27)36-30(39)22-14-28(34-19-23-13-21(23)2)37-29(15-22)38(3)43(4,40)41/h1,14-18,21,23,26,35H,6-13,19-20H2,2-4H3,(H,34,37)(H,36,39)
InChIKeyBVOUPCDFSRFTQS-UHFFFAOYSA-N
MW617.76 g/mol
LogP4.32
Rot. Bonds14

About N-[1-(3,5-difluorophenoxy)-4-[(1-ethynylcyclohexyl)amino]butan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide

N-[1-(3,5-difluorophenoxy)-4-[(1-ethynylcyclohexyl)amino]butan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide (PubChem CID 91401828) has the molecular formula C31H41F2N5O4S and a molecular weight of 617.76 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenoxy)-4-[(1-ethynylcyclohexyl)amino]butan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenoxy)-4-[(1-ethynylcyclohexyl)amino]butan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide
PubChem CID91401828
Molecular FormulaC31H41F2N5O4S
Molecular Weight617.76 g/mol
Exact Mass617.28
IUPAC NameN-[1-(3,5-difluorophenoxy)-4-[(1-ethynylcyclohexyl)amino]butan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide
SMILESC#CC1(NCCC(COc2cc(F)cc(F)c2)NC(=O)c2cc(NCC3CC3C)nc(N(C)S(C)(=O)=O)c2)CCCCC1
InChIInChI=1S/C31H41F2N5O4S/c1-5-31(10-7-6-8-11-31)35-12-9-26(20-42-27-17-24(32)16-25(33)18-27)36-30(39)22-14-28(34-19-23-13-21(23)2)37-29(15-22)38(3)43(4,40)41/h1,14-18,21,23,26,35H,6-13,19-20H2,2-4H3,(H,34,37)(H,36,39)
InChIKeyBVOUPCDFSRFTQS-UHFFFAOYSA-N
XLogP4.32
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.76
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[1-(3,5-difluorophenoxy)-4-[(1-ethynylcyclohexyl)amino]butan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenoxy)-4-[(1-ethynylcyclohexyl)amino]butan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide?
The IUPAC name of N-[1-(3,5-difluorophenoxy)-4-[(1-ethynylcyclohexyl)amino]butan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide (CID 91401828) is N-[1-(3,5-difluorophenoxy)-4-[(1-ethynylcyclohexyl)amino]butan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide.
What is the SMILES notation for N-[1-(3,5-difluorophenoxy)-4-[(1-ethynylcyclohexyl)amino]butan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide?
The canonical SMILES for N-[1-(3,5-difluorophenoxy)-4-[(1-ethynylcyclohexyl)amino]butan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide is C#CC1(NCCC(COc2cc(F)cc(F)c2)NC(=O)c2cc(NCC3CC3C)nc(N(C)S(C)(=O)=O)c2)CCCCC1.
What is the InChIKey of N-[1-(3,5-difluorophenoxy)-4-[(1-ethynylcyclohexyl)amino]butan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide?
The InChIKey is BVOUPCDFSRFTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41F2N5O4S/c1-5-31(10-7-6-8-11-31)35-12-9-26(20-42-27-17-24(32)16-25(33)18-27)36-30(39)22-14-28(34-19-23-13-21(23)2)37-29(15-22)38(3)43(4,40)41/h1,14-18,21,23,26,35H,6-13,19-20H2,2-4H3,(H,34,37)(H,36,39).
What are the key properties of N-[1-(3,5-difluorophenoxy)-4-[(1-ethynylcyclohexyl)amino]butan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide?
N-[1-(3,5-difluorophenoxy)-4-[(1-ethynylcyclohexyl)amino]butan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide has a molecular weight of 617.76 g/mol, XLogP of 4.32, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-difluorophenoxy)-4-[(1-ethynylcyclohexyl)amino]butan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide is sourced from PubChem (CID 91401828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).