1-[[4-[7-[[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]methyl]pyrrolidin-2-one

C29H31F2N7O2 — CID 90252526

IUPAC1-[[4-[7-[[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]methyl]pyrrolidin-2-one
SMILESC[C@H]1C[C@@H](c2ccncc2Nc2ncc3ccc(-c4c(F)cc(CN5CCCC5=O)cc4F)nn23)C[C@@H](N)[C@H]1O
InChIInChI=1S/C29H31F2N7O2/c1-16-9-18(12-23(32)28(16)40)20-6-7-33-14-25(20)35-29-34-13-19-4-5-24(36-38(19)29)27-21(30)10-17(11-22(27)31)15-37-8-2-3-26(37)39/h4-7,10-11,13-14,16,18,23,28,40H,2-3,8-9,12,15,32H2,1H3,(H,34,35)/t16-,18+,23+,28-/m0/s1
InChIKeyGSLGYOIWPXHGCN-FMWNPVSESA-N
MW547.61 g/mol
LogP4.14
Rot. Bonds6

About 1-[[4-[7-[[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]methyl]pyrrolidin-2-one

1-[[4-[7-[[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]methyl]pyrrolidin-2-one (PubChem CID 90252526) has the molecular formula C29H31F2N7O2 and a molecular weight of 547.61 g/mol. Its IUPAC name is 1-[[4-[7-[[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[4-[7-[[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]methyl]pyrrolidin-2-one
PubChem CID90252526
Molecular FormulaC29H31F2N7O2
Molecular Weight547.61 g/mol
Exact Mass547.25
IUPAC Name1-[[4-[7-[[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]methyl]pyrrolidin-2-one
SMILESC[C@H]1C[C@@H](c2ccncc2Nc2ncc3ccc(-c4c(F)cc(CN5CCCC5=O)cc4F)nn23)C[C@@H](N)[C@H]1O
InChIInChI=1S/C29H31F2N7O2/c1-16-9-18(12-23(32)28(16)40)20-6-7-33-14-25(20)35-29-34-13-19-4-5-24(36-38(19)29)27-21(30)10-17(11-22(27)31)15-37-8-2-3-26(37)39/h4-7,10-11,13-14,16,18,23,28,40H,2-3,8-9,12,15,32H2,1H3,(H,34,35)/t16-,18+,23+,28-/m0/s1
InChIKeyGSLGYOIWPXHGCN-FMWNPVSESA-N
XLogP4.14
TPSA121.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.61
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[[4-[7-[[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]methyl]pyrrolidin-2-one with MolForge

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Related Compounds

(3R,4R,5S)-3-amino-1-(3-((2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl)amino)pyridin-4-yl)-5-methylpiperidin-4-ol
CID 71007291
(3R,4S,5R)-3-amino-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol
CID 71465231
N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-[(2S)-2-hydroxybutyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
CID 118696968
N-(2-Cyclohexyl-1-cyclohexylmethyl-2-hydroxy-ethyl)-2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-acetamide
CID 44314498
N-{3-[7-(4-{2-[(3S)-3-Hydroxypyrrolidin-1-yl]-1-methyl-2-oxoethyl}phenyl)imidazo[1,2-b]pyridazin-3-yl]phenyl}-N'-(2,2,2-trifluoroethyl)urea
CID 57387176
US10213427, Example 106
CID 67980114
N-[3-(7-{4-[2-(4-Hydroxypiperidin-1-yl)-1-methyl-2-oxoethyl]phenyl}imidazo[1,2-b]pyridazin-3-yl)phenyl]-N'-(2,2,2-trifluoroethyl)urea
CID 67980303
N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-(3-hydroxybutan-2-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
CID 118696962
N-[(1S)-3-hydroxy-1-(4-methylphenyl)propyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
CID 118696878
US20250163063, Example 77
CID 169117092
US20250163063, Example 105
CID 170060503
4-[2-[3,5-Bis(trifluoromethyl)anilino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 178320961

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[7-[[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[4-[7-[[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]methyl]pyrrolidin-2-one (CID 90252526) is 1-[[4-[7-[[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[4-[7-[[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[4-[7-[[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]methyl]pyrrolidin-2-one is C[C@H]1C[C@@H](c2ccncc2Nc2ncc3ccc(-c4c(F)cc(CN5CCCC5=O)cc4F)nn23)C[C@@H](N)[C@H]1O.
What is the InChIKey of 1-[[4-[7-[[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]methyl]pyrrolidin-2-one?
The InChIKey is GSLGYOIWPXHGCN-FMWNPVSESA-N. The full InChI is InChI=1S/C29H31F2N7O2/c1-16-9-18(12-23(32)28(16)40)20-6-7-33-14-25(20)35-29-34-13-19-4-5-24(36-38(19)29)27-21(30)10-17(11-22(27)31)15-37-8-2-3-26(37)39/h4-7,10-11,13-14,16,18,23,28,40H,2-3,8-9,12,15,32H2,1H3,(H,34,35)/t16-,18+,23+,28-/m0/s1.
What are the key properties of 1-[[4-[7-[[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]methyl]pyrrolidin-2-one?
1-[[4-[7-[[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]methyl]pyrrolidin-2-one has a molecular weight of 547.61 g/mol, XLogP of 4.14, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[7-[[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 90252526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).