tert-butyl N-[(1S,3R)-3-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-[6-[2-(2-methoxyethoxy)ethoxy]-4-methyl-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclopentyl]carbamate

C35H43ClFN7O5 — CID 163375240

IUPACtert-butyl N-[(1S,3R)-3-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-[6-[2-(2-methoxyethoxy)ethoxy]-4-methyl-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclopentyl]carbamate
SMILESCOCCOCCOc1cc(C)c(-c2cc3c(N[C@@H]4CC[C@H](NC(=O)OC(C)(C)C)C4)c(/C(N)=N/c4cc(F)ccc4Cl)cnn3c2)cn1
InChIInChI=1S/C35H43ClFN7O5/c1-21-14-31(48-13-12-47-11-10-46-5)39-18-26(21)22-15-30-32(41-24-7-8-25(17-24)42-34(45)49-35(2,3)4)27(19-40-44(30)20-22)33(38)43-29-16-23(37)6-9-28(29)36/h6,9,14-16,18-20,24-25,41H,7-8,10-13,17H2,1-5H3,(H2,38,43)(H,42,45)/t24-,25+/m1/s1
InChIKeyZLRWOBYNLWSRPT-RPBOFIJWSA-N
MW696.22 g/mol
LogP6.43
Rot. Bonds13

About tert-butyl N-[(1S,3R)-3-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-[6-[2-(2-methoxyethoxy)ethoxy]-4-methyl-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclopentyl]carbamate

tert-butyl N-[(1S,3R)-3-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-[6-[2-(2-methoxyethoxy)ethoxy]-4-methyl-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclopentyl]carbamate (PubChem CID 163375240) has the molecular formula C35H43ClFN7O5 and a molecular weight of 696.22 g/mol. Its IUPAC name is tert-butyl N-[(1S,3R)-3-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-[6-[2-(2-methoxyethoxy)ethoxy]-4-methyl-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,3R)-3-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-[6-[2-(2-methoxyethoxy)ethoxy]-4-methyl-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclopentyl]carbamate
PubChem CID163375240
Molecular FormulaC35H43ClFN7O5
Molecular Weight696.22 g/mol
Exact Mass695.30
IUPAC Nametert-butyl N-[(1S,3R)-3-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-[6-[2-(2-methoxyethoxy)ethoxy]-4-methyl-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclopentyl]carbamate
SMILESCOCCOCCOc1cc(C)c(-c2cc3c(N[C@@H]4CC[C@H](NC(=O)OC(C)(C)C)C4)c(/C(N)=N/c4cc(F)ccc4Cl)cnn3c2)cn1
InChIInChI=1S/C35H43ClFN7O5/c1-21-14-31(48-13-12-47-11-10-46-5)39-18-26(21)22-15-30-32(41-24-7-8-25(17-24)42-34(45)49-35(2,3)4)27(19-40-44(30)20-22)33(38)43-29-16-23(37)6-9-28(29)36/h6,9,14-16,18-20,24-25,41H,7-8,10-13,17H2,1-5H3,(H2,38,43)(H,42,45)/t24-,25+/m1/s1
InChIKeyZLRWOBYNLWSRPT-RPBOFIJWSA-N
XLogP6.43
TPSA146.62 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.22
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,3R)-3-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-[6-[2-(2-methoxyethoxy)ethoxy]-4-methyl-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,3R)-3-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-[6-[2-(2-methoxyethoxy)ethoxy]-4-methyl-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclopentyl]carbamate (CID 163375240) is tert-butyl N-[(1S,3R)-3-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-[6-[2-(2-methoxyethoxy)ethoxy]-4-methyl-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,3R)-3-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-[6-[2-(2-methoxyethoxy)ethoxy]-4-methyl-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,3R)-3-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-[6-[2-(2-methoxyethoxy)ethoxy]-4-methyl-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclopentyl]carbamate is COCCOCCOc1cc(C)c(-c2cc3c(N[C@@H]4CC[C@H](NC(=O)OC(C)(C)C)C4)c(/C(N)=N/c4cc(F)ccc4Cl)cnn3c2)cn1.
What is the InChIKey of tert-butyl N-[(1S,3R)-3-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-[6-[2-(2-methoxyethoxy)ethoxy]-4-methyl-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclopentyl]carbamate?
The InChIKey is ZLRWOBYNLWSRPT-RPBOFIJWSA-N. The full InChI is InChI=1S/C35H43ClFN7O5/c1-21-14-31(48-13-12-47-11-10-46-5)39-18-26(21)22-15-30-32(41-24-7-8-25(17-24)42-34(45)49-35(2,3)4)27(19-40-44(30)20-22)33(38)43-29-16-23(37)6-9-28(29)36/h6,9,14-16,18-20,24-25,41H,7-8,10-13,17H2,1-5H3,(H2,38,43)(H,42,45)/t24-,25+/m1/s1.
What are the key properties of tert-butyl N-[(1S,3R)-3-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-[6-[2-(2-methoxyethoxy)ethoxy]-4-methyl-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclopentyl]carbamate?
tert-butyl N-[(1S,3R)-3-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-[6-[2-(2-methoxyethoxy)ethoxy]-4-methyl-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclopentyl]carbamate has a molecular weight of 696.22 g/mol, XLogP of 6.43, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,3R)-3-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-[6-[2-(2-methoxyethoxy)ethoxy]-4-methyl-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclopentyl]carbamate is sourced from PubChem (CID 163375240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).