N-[(2S,6Z)-1-(3,5-difluorophenoxy)-6-ethenyl-3-hydroxynona-6,8-dien-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfanyl)amino]pyridine-4-carboxamide

C32H42F2N4O3S — CID 143972901

IUPACN-[(2S,6Z)-1-(3,5-difluorophenoxy)-6-ethenyl-3-hydroxynona-6,8-dien-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfanyl)amino]pyridine-4-carboxamide
SMILESC=C/C=C(\C=C)CCC(O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(NC[C@H]2C[C@@H]2C)nc(N(C)SC(C)C)c1
InChIInChI=1S/C32H42F2N4O3S/c1-7-9-22(8-2)10-11-29(39)28(19-41-27-16-25(33)15-26(34)17-27)36-32(40)23-13-30(35-18-24-12-21(24)5)37-31(14-23)38(6)42-20(3)4/h7-9,13-17,20-21,24,28-29,39H,1-2,10-12,18-19H2,3-6H3,(H,35,37)(H,36,40)/b22-9+/t21-,24+,28-,29?/m0/s1
InChIKeyZKDQCBZHACFFQO-ROHIYWMMSA-N
MW600.78 g/mol
LogP6.54
Rot. Bonds17

About N-[(2S,6Z)-1-(3,5-difluorophenoxy)-6-ethenyl-3-hydroxynona-6,8-dien-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfanyl)amino]pyridine-4-carboxamide

N-[(2S,6Z)-1-(3,5-difluorophenoxy)-6-ethenyl-3-hydroxynona-6,8-dien-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfanyl)amino]pyridine-4-carboxamide (PubChem CID 143972901) has the molecular formula C32H42F2N4O3S and a molecular weight of 600.78 g/mol. Its IUPAC name is N-[(2S,6Z)-1-(3,5-difluorophenoxy)-6-ethenyl-3-hydroxynona-6,8-dien-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfanyl)amino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S,6Z)-1-(3,5-difluorophenoxy)-6-ethenyl-3-hydroxynona-6,8-dien-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfanyl)amino]pyridine-4-carboxamide
PubChem CID143972901
Molecular FormulaC32H42F2N4O3S
Molecular Weight600.78 g/mol
Exact Mass600.29
IUPAC NameN-[(2S,6Z)-1-(3,5-difluorophenoxy)-6-ethenyl-3-hydroxynona-6,8-dien-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfanyl)amino]pyridine-4-carboxamide
SMILESC=C/C=C(\C=C)CCC(O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(NC[C@H]2C[C@@H]2C)nc(N(C)SC(C)C)c1
InChIInChI=1S/C32H42F2N4O3S/c1-7-9-22(8-2)10-11-29(39)28(19-41-27-16-25(33)15-26(34)17-27)36-32(40)23-13-30(35-18-24-12-21(24)5)37-31(14-23)38(6)42-20(3)4/h7-9,13-17,20-21,24,28-29,39H,1-2,10-12,18-19H2,3-6H3,(H,35,37)(H,36,40)/b22-9+/t21-,24+,28-,29?/m0/s1
InChIKeyZKDQCBZHACFFQO-ROHIYWMMSA-N
XLogP6.54
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.78
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(2S,6Z)-1-(3,5-difluorophenoxy)-6-ethenyl-3-hydroxynona-6,8-dien-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfanyl)amino]pyridine-4-carboxamide with MolForge

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Related Compounds

N-[(2R,3R)-3-amino-1-(3,5-difluorophenoxy)-4-(2-methylpropoxy)butan-2-yl]-2-(cyclopropylmethylamino)-6-[methyl(propan-2-ylsulfanyl)amino]pyridine-4-carboxamide
CID 143973022
N-[(2S,3R)-4-(3-cyclopropylprop-2-ynylamino)-1-(3,5-difluorophenoxy)-3-hydroxybutan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
CID 70214483
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
tert-butyl N-[(2S,6Z)-1-(3,5-difluorophenoxy)-6-ethenyl-3-oxonona-6,8-dien-2-yl]carbamate
CID 143972967
N-[(2S)-4-[(3-tert-butylphenyl)methyl-methylamino]butan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
CID 143972887
2-[cyclopropylmethyl(methyl)amino]-N-[1-(3,5-difluorophenoxy)-3-methylheptan-2-yl]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
CID 91172704
N-[(2S,3R)-4-(3-cyclopropylprop-2-ynylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-6-[[(1S,2S)-2-methylcyclopropyl]methylamino]pyridine-4-carboxamide
CID 70214451
3-N-[(2S,3S,5R)-1-(3,5-difluorophenoxy)-3-hydroxy-5-methoxy-6-[(4-methoxyphenyl)methoxy]hexan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 45112336
N-butan-2-yl-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-methyl-5-propan-2-ylbenzamide;N-butan-2-yl-N-methyl-3-[methyl(methylsulfonyl)amino]-5-propan-2-ylbenzamide;1-butyl-4-(2-methylpropyl)piperazine-2,3-dione;N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[methyl(methylsulfonyl)amino]-5-propan-2-ylbenzamide;2-[3-[(2-methylcyclopropyl)methoxy]-5-propan-2-ylphenyl]-1,2-thiazolidine 1,1-dioxide;N-methyl-N-[3-[(2-methylcyclopropyl)methoxy]-5-propan-2-ylphenyl]methanesulfonamide;N-methyl-N-[6-[(2-methylcyclopropyl)methylamino]-4-propan-2-yl-2-pyridinyl]methanesulfonamide
CID 159868690
2-chloro-6-(ethylamino)-N-[(2-methylcyclopropyl)methyl]pyridine-4-carboxamide
CID 113464140
3-N-[(2S,3S)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-(3,5-difluorophenoxy)-3-hydroxy-5-oxopentan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 44588646
4-[[(2S)-2-[[(3S,4S)-5-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-[methyl(methylsulfonyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]benzoic acid
CID 44588647

Frequently Asked Questions

What is the IUPAC name of N-[(2S,6Z)-1-(3,5-difluorophenoxy)-6-ethenyl-3-hydroxynona-6,8-dien-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfanyl)amino]pyridine-4-carboxamide?
The IUPAC name of N-[(2S,6Z)-1-(3,5-difluorophenoxy)-6-ethenyl-3-hydroxynona-6,8-dien-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfanyl)amino]pyridine-4-carboxamide (CID 143972901) is N-[(2S,6Z)-1-(3,5-difluorophenoxy)-6-ethenyl-3-hydroxynona-6,8-dien-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfanyl)amino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(2S,6Z)-1-(3,5-difluorophenoxy)-6-ethenyl-3-hydroxynona-6,8-dien-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfanyl)amino]pyridine-4-carboxamide?
The canonical SMILES for N-[(2S,6Z)-1-(3,5-difluorophenoxy)-6-ethenyl-3-hydroxynona-6,8-dien-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfanyl)amino]pyridine-4-carboxamide is C=C/C=C(\C=C)CCC(O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(NC[C@H]2C[C@@H]2C)nc(N(C)SC(C)C)c1.
What is the InChIKey of N-[(2S,6Z)-1-(3,5-difluorophenoxy)-6-ethenyl-3-hydroxynona-6,8-dien-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfanyl)amino]pyridine-4-carboxamide?
The InChIKey is ZKDQCBZHACFFQO-ROHIYWMMSA-N. The full InChI is InChI=1S/C32H42F2N4O3S/c1-7-9-22(8-2)10-11-29(39)28(19-41-27-16-25(33)15-26(34)17-27)36-32(40)23-13-30(35-18-24-12-21(24)5)37-31(14-23)38(6)42-20(3)4/h7-9,13-17,20-21,24,28-29,39H,1-2,10-12,18-19H2,3-6H3,(H,35,37)(H,36,40)/b22-9+/t21-,24+,28-,29?/m0/s1.
What are the key properties of N-[(2S,6Z)-1-(3,5-difluorophenoxy)-6-ethenyl-3-hydroxynona-6,8-dien-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfanyl)amino]pyridine-4-carboxamide?
N-[(2S,6Z)-1-(3,5-difluorophenoxy)-6-ethenyl-3-hydroxynona-6,8-dien-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfanyl)amino]pyridine-4-carboxamide has a molecular weight of 600.78 g/mol, XLogP of 6.54, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,6Z)-1-(3,5-difluorophenoxy)-6-ethenyl-3-hydroxynona-6,8-dien-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfanyl)amino]pyridine-4-carboxamide is sourced from PubChem (CID 143972901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).