methyl N-[1-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]phenyl]cyclopropyl]carbamate

C30H30FN7O4 — CID 139316188

IUPACmethyl N-[1-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]phenyl]cyclopropyl]carbamate
SMILESCOC(=O)NC1(c2ccc(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)cc2)CC1
InChIInChI=1S/C30H30FN7O4/c1-29(2,41)26(31)17-34-27(39)22-16-33-24(25-9-8-21-12-18(14-32)15-35-38(21)25)13-23(22)36-20-6-4-19(5-7-20)30(10-11-30)37-28(40)42-3/h4-9,12-13,15-16,26,41H,10-11,17H2,1-3H3,(H,33,36)(H,34,39)(H,37,40)/t26-/m1/s1
InChIKeySFWNKVZPFWAYHL-AREMUKBSSA-N
MW571.61 g/mol
LogP4.20
Rot. Bonds9

About methyl N-[1-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]phenyl]cyclopropyl]carbamate

methyl N-[1-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]phenyl]cyclopropyl]carbamate (PubChem CID 139316188) has the molecular formula C30H30FN7O4 and a molecular weight of 571.61 g/mol. Its IUPAC name is methyl N-[1-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]phenyl]cyclopropyl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]phenyl]cyclopropyl]carbamate
PubChem CID139316188
Molecular FormulaC30H30FN7O4
Molecular Weight571.61 g/mol
Exact Mass571.23
IUPAC Namemethyl N-[1-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]phenyl]cyclopropyl]carbamate
SMILESCOC(=O)NC1(c2ccc(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)cc2)CC1
InChIInChI=1S/C30H30FN7O4/c1-29(2,41)26(31)17-34-27(39)22-16-33-24(25-9-8-21-12-18(14-32)15-35-38(21)25)13-23(22)36-20-6-4-19(5-7-20)30(10-11-30)37-28(40)42-3/h4-9,12-13,15-16,26,41H,10-11,17H2,1-3H3,(H,33,36)(H,34,39)(H,37,40)/t26-/m1/s1
InChIKeySFWNKVZPFWAYHL-AREMUKBSSA-N
XLogP4.20
TPSA153.67 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.61
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl N-[1-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]phenyl]cyclopropyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]phenyl]cyclopropyl]carbamate?
The IUPAC name of methyl N-[1-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]phenyl]cyclopropyl]carbamate (CID 139316188) is methyl N-[1-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]phenyl]cyclopropyl]carbamate.
What is the SMILES notation for methyl N-[1-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]phenyl]cyclopropyl]carbamate?
The canonical SMILES for methyl N-[1-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]phenyl]cyclopropyl]carbamate is COC(=O)NC1(c2ccc(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)cc2)CC1.
What is the InChIKey of methyl N-[1-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]phenyl]cyclopropyl]carbamate?
The InChIKey is SFWNKVZPFWAYHL-AREMUKBSSA-N. The full InChI is InChI=1S/C30H30FN7O4/c1-29(2,41)26(31)17-34-27(39)22-16-33-24(25-9-8-21-12-18(14-32)15-35-38(21)25)13-23(22)36-20-6-4-19(5-7-20)30(10-11-30)37-28(40)42-3/h4-9,12-13,15-16,26,41H,10-11,17H2,1-3H3,(H,33,36)(H,34,39)(H,37,40)/t26-/m1/s1.
What are the key properties of methyl N-[1-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]phenyl]cyclopropyl]carbamate?
methyl N-[1-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]phenyl]cyclopropyl]carbamate has a molecular weight of 571.61 g/mol, XLogP of 4.20, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]phenyl]cyclopropyl]carbamate is sourced from PubChem (CID 139316188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).