trans-(1S,2R)-N-[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-2-fluorocyclopropane-1-carboxamide

C28H27F2N5O4 — CID 90645933

IUPACtrans-(1S,2R)-N-[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-2-fluorocyclopropane-1-carboxamide
SMILESCn1cc(-c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(NC(=O)[C@@H]2C[C@H]2F)c1=O
InChIInChI=1S/C28H27F2N5O4/c1-28(2,3)16-7-14-11-32-35(27(39)23(14)21(30)9-16)24-19(13-36)17(5-6-31-24)15-8-22(26(38)34(4)12-15)33-25(37)18-10-20(18)29/h5-9,11-12,18,20,36H,10,13H2,1-4H3,(H,33,37)/t18-,20-/m1/s1
InChIKeySEGFWFQHVPYNMS-UYAOXDASSA-N
MW535.55 g/mol
LogP3.37
Rot. Bonds5

About trans-(1S,2R)-N-[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-2-fluorocyclopropane-1-carboxamide

trans-(1S,2R)-N-[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 90645933) has the molecular formula C28H27F2N5O4 and a molecular weight of 535.55 g/mol. Its IUPAC name is trans-(1S,2R)-N-[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2R)-N-[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-2-fluorocyclopropane-1-carboxamide
PubChem CID90645933
Molecular FormulaC28H27F2N5O4
Molecular Weight535.55 g/mol
Exact Mass535.20
IUPAC Nametrans-(1S,2R)-N-[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-2-fluorocyclopropane-1-carboxamide
SMILESCn1cc(-c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(NC(=O)[C@@H]2C[C@H]2F)c1=O
InChIInChI=1S/C28H27F2N5O4/c1-28(2,3)16-7-14-11-32-35(27(39)23(14)21(30)9-16)24-19(13-36)17(5-6-31-24)15-8-22(26(38)34(4)12-15)33-25(37)18-10-20(18)29/h5-9,11-12,18,20,36H,10,13H2,1-4H3,(H,33,37)/t18-,20-/m1/s1
InChIKeySEGFWFQHVPYNMS-UYAOXDASSA-N
XLogP3.37
TPSA119.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.55
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze trans-(1S,2R)-N-[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-2-fluorocyclopropane-1-carboxamide with MolForge

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Related Compounds

RN486
CID 46908026
6-~{Tert}-butyl-8-fluoranyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-ylcarbonylpyridin-2-yl)amino]-6-oxidanylidene-pyridazin-3-yl]phenyl]phthalazin-1-one
CID 56656450
6-Cyclopropyl-2-[3-(5-{[5-(4-Ethylpiperazin-1-Yl)pyridin-2-Yl]amino}-1-Methyl-6-Oxo-1,6-Dihydropyridin-3-Yl)-2-(Hydroxymethyl)phenyl]-8-Fluoroisoquinolin-1(2h)-One
CID 46909487
6-~{tert}-Butyl-8-Fluoranyl-2-[3-(Hydroxymethyl)-4-[1-Methyl-6-Oxidanylidene-5-(Pyrimidin-4-Ylamino)pyridin-3-Yl]pyridin-2-Yl]phthalazin-1-One
CID 86683933
(1S,2S)-N-(2'-(6-(tert-Butyl)-8-fluoro-1-oxophthalazin-2(1H)-yl)-3'-(hydroxymethyl)-1-methyl-6-oxo-1,6-dihydro-[3,4'-bipyridin]-5-yl)-2-fluorocyclopropanecarboxamide
CID 90646107
6-tert-butyl-8-fluoro-2-(2-(hydroxymethyl)-3-(1-methyl-5-(5-(morpholine-4-carbonyl)pyridin-2-ylamino)-6-oxo-1,6-dihydropyridin-3-yl)phenyl)phthalazin-1(2H)-one
CID 46866598
6-Tert-butyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]phthalazin-1-one
CID 44554064
6-tert-Butyl-8-fluoro-2-(2-(hydroxymethyl)-3-(1-methyl-5-(5-(4-methylpiperazin-1-yl)pyridin-2-ylamino)-6-oxo-1,6-dihydropyridin-3-yl)phenyl)phthalazin-1(2H)-one
CID 46908220
6-Tert-butyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one
CID 46908221
2-[3-[5-[[5-[4-(Cyclopropanecarbonyl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 86342500
6-Cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one
CID 86342680
6-Tert-butyl-2-[4-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridyl]-3-(hydroxymethyl)-2-pyridyl]-8-fluoro-phthalazin-1-one
CID 86683952

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-N-[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2R)-N-[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-2-fluorocyclopropane-1-carboxamide (CID 90645933) is trans-(1S,2R)-N-[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2R)-N-[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2R)-N-[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-2-fluorocyclopropane-1-carboxamide is Cn1cc(-c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(NC(=O)[C@@H]2C[C@H]2F)c1=O.
What is the InChIKey of trans-(1S,2R)-N-[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is SEGFWFQHVPYNMS-UYAOXDASSA-N. The full InChI is InChI=1S/C28H27F2N5O4/c1-28(2,3)16-7-14-11-32-35(27(39)23(14)21(30)9-16)24-19(13-36)17(5-6-31-24)15-8-22(26(38)34(4)12-15)33-25(37)18-10-20(18)29/h5-9,11-12,18,20,36H,10,13H2,1-4H3,(H,33,37)/t18-,20-/m1/s1.
What are the key properties of trans-(1S,2R)-N-[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-2-fluorocyclopropane-1-carboxamide?
trans-(1S,2R)-N-[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 535.55 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-N-[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 90645933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).