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

C31H34FN9O4 — CID 139316184

IUPACmethyl N-[[1-[5-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-2-pyridinyl]pyrrolidin-2-yl]methyl]carbamate
SMILESCOC(=O)NCC1CCCN1c1ccc(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)cn1
InChIInChI=1S/C31H34FN9O4/c1-31(2,44)27(32)18-36-29(42)23-17-34-25(26-8-7-21-11-19(13-33)14-38-41(21)26)12-24(23)39-20-6-9-28(35-15-20)40-10-4-5-22(40)16-37-30(43)45-3/h6-9,11-12,14-15,17,22,27,44H,4-5,10,16,18H2,1-3H3,(H,34,39)(H,36,42)(H,37,43)/t22?,27-/m1/s1
InChIKeyHYMCKAAGKQKDIH-RZIURPKCSA-N
MW615.67 g/mol
LogP3.57
Rot. Bonds10

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

methyl N-[[1-[5-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-2-pyridinyl]pyrrolidin-2-yl]methyl]carbamate (PubChem CID 139316184) has the molecular formula C31H34FN9O4 and a molecular weight of 615.67 g/mol. Its IUPAC name is methyl N-[[1-[5-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-2-pyridinyl]pyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[1-[5-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-2-pyridinyl]pyrrolidin-2-yl]methyl]carbamate
PubChem CID139316184
Molecular FormulaC31H34FN9O4
Molecular Weight615.67 g/mol
Exact Mass615.27
IUPAC Namemethyl N-[[1-[5-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-2-pyridinyl]pyrrolidin-2-yl]methyl]carbamate
SMILESCOC(=O)NCC1CCCN1c1ccc(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)cn1
InChIInChI=1S/C31H34FN9O4/c1-31(2,44)27(32)18-36-29(42)23-17-34-25(26-8-7-21-11-19(13-33)14-38-41(21)26)12-24(23)39-20-6-9-28(35-15-20)40-10-4-5-22(40)16-37-30(43)45-3/h6-9,11-12,14-15,17,22,27,44H,4-5,10,16,18H2,1-3H3,(H,34,39)(H,36,42)(H,37,43)/t22?,27-/m1/s1
InChIKeyHYMCKAAGKQKDIH-RZIURPKCSA-N
XLogP3.57
TPSA169.80 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.67
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[1-[5-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-2-pyridinyl]pyrrolidin-2-yl]methyl]carbamate?
The IUPAC name of methyl N-[[1-[5-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-2-pyridinyl]pyrrolidin-2-yl]methyl]carbamate (CID 139316184) is methyl N-[[1-[5-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-2-pyridinyl]pyrrolidin-2-yl]methyl]carbamate.
What is the SMILES notation for methyl N-[[1-[5-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-2-pyridinyl]pyrrolidin-2-yl]methyl]carbamate?
The canonical SMILES for methyl N-[[1-[5-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-2-pyridinyl]pyrrolidin-2-yl]methyl]carbamate is COC(=O)NCC1CCCN1c1ccc(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)cn1.
What is the InChIKey of methyl N-[[1-[5-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-2-pyridinyl]pyrrolidin-2-yl]methyl]carbamate?
The InChIKey is HYMCKAAGKQKDIH-RZIURPKCSA-N. The full InChI is InChI=1S/C31H34FN9O4/c1-31(2,44)27(32)18-36-29(42)23-17-34-25(26-8-7-21-11-19(13-33)14-38-41(21)26)12-24(23)39-20-6-9-28(35-15-20)40-10-4-5-22(40)16-37-30(43)45-3/h6-9,11-12,14-15,17,22,27,44H,4-5,10,16,18H2,1-3H3,(H,34,39)(H,36,42)(H,37,43)/t22?,27-/m1/s1.
What are the key properties of methyl N-[[1-[5-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-2-pyridinyl]pyrrolidin-2-yl]methyl]carbamate?
methyl N-[[1-[5-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-2-pyridinyl]pyrrolidin-2-yl]methyl]carbamate has a molecular weight of 615.67 g/mol, XLogP of 3.57, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[1-[5-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-2-pyridinyl]pyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 139316184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).