tert-butyl (3S,4S)-3-fluoro-4-[[9-fluoro-4-iodo-3-[4-iodo-1-oxo-6-(pyridin-2-ylmethylamino)-2H-pyrido[4,3-c][1,6]naphthyridin-8-yl]-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl]amino]piperidine-1-carboxylate

C39H33F2I2N9O4 — CID 145475339

IUPACtert-butyl (3S,4S)-3-fluoro-4-[[9-fluoro-4-iodo-3-[4-iodo-1-oxo-6-(pyridin-2-ylmethylamino)-2H-pyrido[4,3-c][1,6]naphthyridin-8-yl]-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Nc2nc3c(I)c(-c4cc5c(NCc6ccccn6)nc6c(I)c[nH]c(=O)c6c5cn4)[nH]c(=O)c3c3cc(F)ccc23)[C@@H](F)C1
InChIInChI=1S/C39H33F2I2N9O4/c1-39(2,3)56-38(55)52-11-9-26(24(41)17-52)48-35-20-8-7-18(40)12-21(20)28-33(50-35)30(43)32(51-37(28)54)27-13-22-23(15-45-27)29-31(25(42)16-47-36(29)53)49-34(22)46-14-19-6-4-5-10-44-19/h4-8,10,12-13,15-16,24,26H,9,11,14,17H2,1-3H3,(H,46,49)(H,47,53)(H,48,50)(H,51,54)/t24-,26-/m0/s1
InChIKeyHPGDJPTVSJTTDL-AHWVRZQESA-N
MW983.56 g/mol
LogP7.64
Rot. Bonds6

About tert-butyl (3S,4S)-3-fluoro-4-[[9-fluoro-4-iodo-3-[4-iodo-1-oxo-6-(pyridin-2-ylmethylamino)-2H-pyrido[4,3-c][1,6]naphthyridin-8-yl]-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl]amino]piperidine-1-carboxylate

tert-butyl (3S,4S)-3-fluoro-4-[[9-fluoro-4-iodo-3-[4-iodo-1-oxo-6-(pyridin-2-ylmethylamino)-2H-pyrido[4,3-c][1,6]naphthyridin-8-yl]-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl]amino]piperidine-1-carboxylate (PubChem CID 145475339) has the molecular formula C39H33F2I2N9O4 and a molecular weight of 983.56 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-fluoro-4-[[9-fluoro-4-iodo-3-[4-iodo-1-oxo-6-(pyridin-2-ylmethylamino)-2H-pyrido[4,3-c][1,6]naphthyridin-8-yl]-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-fluoro-4-[[9-fluoro-4-iodo-3-[4-iodo-1-oxo-6-(pyridin-2-ylmethylamino)-2H-pyrido[4,3-c][1,6]naphthyridin-8-yl]-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl]amino]piperidine-1-carboxylate
PubChem CID145475339
Molecular FormulaC39H33F2I2N9O4
Molecular Weight983.56 g/mol
Exact Mass983.07
IUPAC Nametert-butyl (3S,4S)-3-fluoro-4-[[9-fluoro-4-iodo-3-[4-iodo-1-oxo-6-(pyridin-2-ylmethylamino)-2H-pyrido[4,3-c][1,6]naphthyridin-8-yl]-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Nc2nc3c(I)c(-c4cc5c(NCc6ccccn6)nc6c(I)c[nH]c(=O)c6c5cn4)[nH]c(=O)c3c3cc(F)ccc23)[C@@H](F)C1
InChIInChI=1S/C39H33F2I2N9O4/c1-39(2,3)56-38(55)52-11-9-26(24(41)17-52)48-35-20-8-7-18(40)12-21(20)28-33(50-35)30(43)32(51-37(28)54)27-13-22-23(15-45-27)29-31(25(42)16-47-36(29)53)49-34(22)46-14-19-6-4-5-10-44-19/h4-8,10,12-13,15-16,24,26H,9,11,14,17H2,1-3H3,(H,46,49)(H,47,53)(H,48,50)(H,51,54)/t24-,26-/m0/s1
InChIKeyHPGDJPTVSJTTDL-AHWVRZQESA-N
XLogP7.64
TPSA170.88 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500983.56
LogP ≤ 57.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze tert-butyl (3S,4S)-3-fluoro-4-[[9-fluoro-4-iodo-3-[4-iodo-1-oxo-6-(pyridin-2-ylmethylamino)-2H-pyrido[4,3-c][1,6]naphthyridin-8-yl]-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl]amino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

6-[2-[[5-(4-Ethylpiperazine-1-carbonyl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-2-propan-2-yl-3,4-dihydroisoquinolin-1-one
CID 168273323
N-isopropyl-1-(4-pyridin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide
CID 3239356
N-(2,6-difluorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide
CID 9550279
9-fluoro-6-(pyridin-2-ylmethylamino)benzo[c][1,6]naphthyridin-1(2H)-one
CID 25096277
(6-Fluoroquinolin-3-yl)(4-(4-methyl-6-(4-(trifluoromethyl)pyridin-2-ylamino)-2,3'-bipyridin-6'-ylamino)piperidin-1-yl)methanone
CID 71003456
6-[5-[[(1S)-1-pyridin-2-ylethyl]carbamoyl]-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 117667213
[4-[[5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-quinolin-5-ylmethanone
CID 119098938
[2-(4-Methylpiperazin-1-yl)phenyl]-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
CID 119098945
(2,8-Dimethylquinolin-3-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
CID 119098946
[4-[[5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-quinolin-2-ylmethanone
CID 119098949
[4-[[5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(1,6-naphthyridin-5-yl)methanone
CID 119098960
[4-[[5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-quinolin-8-ylmethanone
CID 119098970

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-fluoro-4-[[9-fluoro-4-iodo-3-[4-iodo-1-oxo-6-(pyridin-2-ylmethylamino)-2H-pyrido[4,3-c][1,6]naphthyridin-8-yl]-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-fluoro-4-[[9-fluoro-4-iodo-3-[4-iodo-1-oxo-6-(pyridin-2-ylmethylamino)-2H-pyrido[4,3-c][1,6]naphthyridin-8-yl]-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl]amino]piperidine-1-carboxylate (CID 145475339) is tert-butyl (3S,4S)-3-fluoro-4-[[9-fluoro-4-iodo-3-[4-iodo-1-oxo-6-(pyridin-2-ylmethylamino)-2H-pyrido[4,3-c][1,6]naphthyridin-8-yl]-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-fluoro-4-[[9-fluoro-4-iodo-3-[4-iodo-1-oxo-6-(pyridin-2-ylmethylamino)-2H-pyrido[4,3-c][1,6]naphthyridin-8-yl]-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-fluoro-4-[[9-fluoro-4-iodo-3-[4-iodo-1-oxo-6-(pyridin-2-ylmethylamino)-2H-pyrido[4,3-c][1,6]naphthyridin-8-yl]-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Nc2nc3c(I)c(-c4cc5c(NCc6ccccn6)nc6c(I)c[nH]c(=O)c6c5cn4)[nH]c(=O)c3c3cc(F)ccc23)[C@@H](F)C1.
What is the InChIKey of tert-butyl (3S,4S)-3-fluoro-4-[[9-fluoro-4-iodo-3-[4-iodo-1-oxo-6-(pyridin-2-ylmethylamino)-2H-pyrido[4,3-c][1,6]naphthyridin-8-yl]-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl]amino]piperidine-1-carboxylate?
The InChIKey is HPGDJPTVSJTTDL-AHWVRZQESA-N. The full InChI is InChI=1S/C39H33F2I2N9O4/c1-39(2,3)56-38(55)52-11-9-26(24(41)17-52)48-35-20-8-7-18(40)12-21(20)28-33(50-35)30(43)32(51-37(28)54)27-13-22-23(15-45-27)29-31(25(42)16-47-36(29)53)49-34(22)46-14-19-6-4-5-10-44-19/h4-8,10,12-13,15-16,24,26H,9,11,14,17H2,1-3H3,(H,46,49)(H,47,53)(H,48,50)(H,51,54)/t24-,26-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-fluoro-4-[[9-fluoro-4-iodo-3-[4-iodo-1-oxo-6-(pyridin-2-ylmethylamino)-2H-pyrido[4,3-c][1,6]naphthyridin-8-yl]-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl]amino]piperidine-1-carboxylate?
tert-butyl (3S,4S)-3-fluoro-4-[[9-fluoro-4-iodo-3-[4-iodo-1-oxo-6-(pyridin-2-ylmethylamino)-2H-pyrido[4,3-c][1,6]naphthyridin-8-yl]-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl]amino]piperidine-1-carboxylate has a molecular weight of 983.56 g/mol, XLogP of 7.64, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-fluoro-4-[[9-fluoro-4-iodo-3-[4-iodo-1-oxo-6-(pyridin-2-ylmethylamino)-2H-pyrido[4,3-c][1,6]naphthyridin-8-yl]-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 145475339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).