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]piperidin-4-yl]carbamate

C31H34FN9O4 — CID 139316452

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]piperidin-4-yl]carbamate
SMILESCOC(=O)NC1CCN(c2ccc(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)cn2)CC1
InChIInChI=1S/C31H34FN9O4/c1-31(2,44)27(32)18-36-29(42)23-17-34-25(26-6-5-22-12-19(14-33)15-37-41(22)26)13-24(23)38-21-4-7-28(35-16-21)40-10-8-20(9-11-40)39-30(43)45-3/h4-7,12-13,15-17,20,27,44H,8-11,18H2,1-3H3,(H,34,38)(H,36,42)(H,39,43)/t27-/m1/s1
InChIKeyDCMNMWFNWKEVQW-HHHXNRCGSA-N
MW615.67 g/mol
LogP3.57
Rot. Bonds9

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]piperidin-4-yl]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]piperidin-4-yl]carbamate (PubChem CID 139316452) 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]piperidin-4-yl]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]piperidin-4-yl]carbamate
PubChem CID139316452
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]piperidin-4-yl]carbamate
SMILESCOC(=O)NC1CCN(c2ccc(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)cn2)CC1
InChIInChI=1S/C31H34FN9O4/c1-31(2,44)27(32)18-36-29(42)23-17-34-25(26-6-5-22-12-19(14-33)15-37-41(22)26)13-24(23)38-21-4-7-28(35-16-21)40-10-8-20(9-11-40)39-30(43)45-3/h4-7,12-13,15-17,20,27,44H,8-11,18H2,1-3H3,(H,34,38)(H,36,42)(H,39,43)/t27-/m1/s1
InChIKeyDCMNMWFNWKEVQW-HHHXNRCGSA-N
XLogP3.57
TPSA169.80 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
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]piperidin-4-yl]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]piperidin-4-yl]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]piperidin-4-yl]carbamate (CID 139316452) 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]piperidin-4-yl]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]piperidin-4-yl]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]piperidin-4-yl]carbamate is COC(=O)NC1CCN(c2ccc(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)cn2)CC1.
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]piperidin-4-yl]carbamate?
The InChIKey is DCMNMWFNWKEVQW-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H34FN9O4/c1-31(2,44)27(32)18-36-29(42)23-17-34-25(26-6-5-22-12-19(14-33)15-37-41(22)26)13-24(23)38-21-4-7-28(35-16-21)40-10-8-20(9-11-40)39-30(43)45-3/h4-7,12-13,15-17,20,27,44H,8-11,18H2,1-3H3,(H,34,38)(H,36,42)(H,39,43)/t27-/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]piperidin-4-yl]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]piperidin-4-yl]carbamate has a molecular weight of 615.67 g/mol, XLogP of 3.57, 9 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]piperidin-4-yl]carbamate is sourced from PubChem (CID 139316452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).