4-[[6-[(2S)-2-(acetamidomethyl)morpholin-4-yl]-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

C31H34FN9O4 — CID 138703412

IUPAC4-[[6-[(2S)-2-(acetamidomethyl)morpholin-4-yl]-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)cn2)CCO1
InChIInChI=1S/C31H34FN9O4/c1-19(42)34-15-23-18-40(8-9-45-23)29-7-4-21(14-36-29)39-25-11-26(27-6-5-22-10-20(12-33)13-38-41(22)27)35-16-24(25)30(43)37-17-28(32)31(2,3)44/h4-7,10-11,13-14,16,23,28,44H,8-9,15,17-18H2,1-3H3,(H,34,42)(H,35,39)(H,37,43)/t23-,28+/m0/s1
InChIKeyKJXUVRHGYOAMLM-NEKDWFFYSA-N
MW615.67 g/mol
LogP2.59
Rot. Bonds10

About 4-[[6-[(2S)-2-(acetamidomethyl)morpholin-4-yl]-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

4-[[6-[(2S)-2-(acetamidomethyl)morpholin-4-yl]-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 138703412) has the molecular formula C31H34FN9O4 and a molecular weight of 615.67 g/mol. Its IUPAC name is 4-[[6-[(2S)-2-(acetamidomethyl)morpholin-4-yl]-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[[6-[(2S)-2-(acetamidomethyl)morpholin-4-yl]-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
PubChem CID138703412
Molecular FormulaC31H34FN9O4
Molecular Weight615.67 g/mol
Exact Mass615.27
IUPAC Name4-[[6-[(2S)-2-(acetamidomethyl)morpholin-4-yl]-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)cn2)CCO1
InChIInChI=1S/C31H34FN9O4/c1-19(42)34-15-23-18-40(8-9-45-23)29-7-4-21(14-36-29)39-25-11-26(27-6-5-22-10-20(12-33)13-38-41(22)27)35-16-24(25)30(43)37-17-28(32)31(2,3)44/h4-7,10-11,13-14,16,23,28,44H,8-9,15,17-18H2,1-3H3,(H,34,42)(H,35,39)(H,37,43)/t23-,28+/m0/s1
InChIKeyKJXUVRHGYOAMLM-NEKDWFFYSA-N
XLogP2.59
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 ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 4-[[6-[(2S)-2-(acetamidomethyl)morpholin-4-yl]-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide with MolForge

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Related Compounds

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-[2-(3-oxobutyl)morpholin-4-yl]-3-pyridinyl]amino]pyridine-3-carboxamide
CID 161184906
4-[[6-(azetidin-1-yl)-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
CID 138704709
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(6-piperazin-1-yl-3-pyridinyl)amino]pyridine-3-carboxamide
CID 138704178
4-[[6-[2-(acetamidomethyl)pyrrolidin-1-yl]-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
CID 139316234
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]amino]pyridine-3-carboxamide
CID 138704585
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-morpholin-4-ylpyrimidin-5-yl)amino]pyridine-3-carboxamide
CID 138703882
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-[2-(methoxymethyl)azetidin-1-yl]-3-pyridinyl]amino]pyridine-3-carboxamide
CID 139315984
4-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
CID 138703672
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[6-(hydroxymethyl)-3-pyridinyl]amino]pyridine-3-carboxamide
CID 138704525
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)pyrimidin-5-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
CID 138704348
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[6-(difluoromethoxy)-3-pyridinyl]amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
CID 138703445
4-[(5-cyano-3-pyridinyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
CID 138703883

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(2S)-2-(acetamidomethyl)morpholin-4-yl]-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The IUPAC name of 4-[[6-[(2S)-2-(acetamidomethyl)morpholin-4-yl]-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 138703412) is 4-[[6-[(2S)-2-(acetamidomethyl)morpholin-4-yl]-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.
What is the SMILES notation for 4-[[6-[(2S)-2-(acetamidomethyl)morpholin-4-yl]-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The canonical SMILES for 4-[[6-[(2S)-2-(acetamidomethyl)morpholin-4-yl]-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is CC(=O)NC[C@H]1CN(c2ccc(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)cn2)CCO1.
What is the InChIKey of 4-[[6-[(2S)-2-(acetamidomethyl)morpholin-4-yl]-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The InChIKey is KJXUVRHGYOAMLM-NEKDWFFYSA-N. The full InChI is InChI=1S/C31H34FN9O4/c1-19(42)34-15-23-18-40(8-9-45-23)29-7-4-21(14-36-29)39-25-11-26(27-6-5-22-10-20(12-33)13-38-41(22)27)35-16-24(25)30(43)37-17-28(32)31(2,3)44/h4-7,10-11,13-14,16,23,28,44H,8-9,15,17-18H2,1-3H3,(H,34,42)(H,35,39)(H,37,43)/t23-,28+/m0/s1.
What are the key properties of 4-[[6-[(2S)-2-(acetamidomethyl)morpholin-4-yl]-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
4-[[6-[(2S)-2-(acetamidomethyl)morpholin-4-yl]-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 615.67 g/mol, XLogP of 2.59, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[(2S)-2-(acetamidomethyl)morpholin-4-yl]-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 138703412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).