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

C32H37ClFN7O3 — CID 163374900

IUPACtert-butyl N-[(3R)-3-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(4-ethyl-6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclopentyl]carbamate
SMILESCCc1cc(OC)ncc1-c1cc2c(N[C@@H]3CCC(NC(=O)OC(C)(C)C)C3)c(/C(N)=N/c3cc(F)ccc3Cl)cnn2c1
InChIInChI=1S/C32H37ClFN7O3/c1-6-18-12-28(43-5)36-15-23(18)19-11-27-29(38-21-8-9-22(14-21)39-31(42)44-32(2,3)4)24(16-37-41(27)17-19)30(35)40-26-13-20(34)7-10-25(26)33/h7,10-13,15-17,21-22,38H,6,8-9,14H2,1-5H3,(H2,35,40)(H,39,42)/t21-,22?/m1/s1
InChIKeyOTRGQFNVZFNOPO-ZMFCMNQTSA-N
MW622.15 g/mol
LogP6.65
Rot. Bonds8

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

tert-butyl N-[(3R)-3-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(4-ethyl-6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclopentyl]carbamate (PubChem CID 163374900) has the molecular formula C32H37ClFN7O3 and a molecular weight of 622.15 g/mol. Its IUPAC name is tert-butyl N-[(3R)-3-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(4-ethyl-6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-3-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(4-ethyl-6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclopentyl]carbamate
PubChem CID163374900
Molecular FormulaC32H37ClFN7O3
Molecular Weight622.15 g/mol
Exact Mass621.26
IUPAC Nametert-butyl N-[(3R)-3-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(4-ethyl-6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclopentyl]carbamate
SMILESCCc1cc(OC)ncc1-c1cc2c(N[C@@H]3CCC(NC(=O)OC(C)(C)C)C3)c(/C(N)=N/c3cc(F)ccc3Cl)cnn2c1
InChIInChI=1S/C32H37ClFN7O3/c1-6-18-12-28(43-5)36-15-23(18)19-11-27-29(38-21-8-9-22(14-21)39-31(42)44-32(2,3)4)24(16-37-41(27)17-19)30(35)40-26-13-20(34)7-10-25(26)33/h7,10-13,15-17,21-22,38H,6,8-9,14H2,1-5H3,(H2,35,40)(H,39,42)/t21-,22?/m1/s1
InChIKeyOTRGQFNVZFNOPO-ZMFCMNQTSA-N
XLogP6.65
TPSA128.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.15
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-[(3R)-3-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(4-ethyl-6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-3-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(4-ethyl-6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclopentyl]carbamate (CID 163374900) is tert-butyl N-[(3R)-3-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(4-ethyl-6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-3-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(4-ethyl-6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-3-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(4-ethyl-6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclopentyl]carbamate is CCc1cc(OC)ncc1-c1cc2c(N[C@@H]3CCC(NC(=O)OC(C)(C)C)C3)c(/C(N)=N/c3cc(F)ccc3Cl)cnn2c1.
What is the InChIKey of tert-butyl N-[(3R)-3-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(4-ethyl-6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclopentyl]carbamate?
The InChIKey is OTRGQFNVZFNOPO-ZMFCMNQTSA-N. The full InChI is InChI=1S/C32H37ClFN7O3/c1-6-18-12-28(43-5)36-15-23(18)19-11-27-29(38-21-8-9-22(14-21)39-31(42)44-32(2,3)4)24(16-37-41(27)17-19)30(35)40-26-13-20(34)7-10-25(26)33/h7,10-13,15-17,21-22,38H,6,8-9,14H2,1-5H3,(H2,35,40)(H,39,42)/t21-,22?/m1/s1.
What are the key properties of tert-butyl N-[(3R)-3-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(4-ethyl-6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclopentyl]carbamate?
tert-butyl N-[(3R)-3-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(4-ethyl-6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclopentyl]carbamate has a molecular weight of 622.15 g/mol, XLogP of 6.65, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-3-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(4-ethyl-6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclopentyl]carbamate is sourced from PubChem (CID 163374900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).