1-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]cyclopentan-1-ol

C31H35F2N5O2 — CID 157202049

IUPAC1-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]cyclopentan-1-ol
SMILESCO[C@H]1[C@H](N)C[C@H](c2ccncc2Cc2ncc3ccc(-c4c(F)cc(C5(O)CCCC5)cc4F)nn23)C[C@@H]1C
InChIInChI=1S/C31H35F2N5O2/c1-18-11-19(12-26(34)30(18)40-2)23-7-10-35-16-20(23)13-28-36-17-22-5-6-27(37-38(22)28)29-24(32)14-21(15-25(29)33)31(39)8-3-4-9-31/h5-7,10,14-19,26,30,39H,3-4,8-9,11-13,34H2,1-2H3/t18-,19+,26+,30+/m0/s1
InChIKeyAQXIGDLWNANADV-PLMUEWLLSA-N
MW547.65 g/mol
LogP5.28
Rot. Bonds6

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

1-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]cyclopentan-1-ol (PubChem CID 157202049) has the molecular formula C31H35F2N5O2 and a molecular weight of 547.65 g/mol. Its IUPAC name is 1-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]cyclopentan-1-ol.

Molecular Properties

Compound Name1-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]cyclopentan-1-ol
PubChem CID157202049
Molecular FormulaC31H35F2N5O2
Molecular Weight547.65 g/mol
Exact Mass547.28
IUPAC Name1-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]cyclopentan-1-ol
SMILESCO[C@H]1[C@H](N)C[C@H](c2ccncc2Cc2ncc3ccc(-c4c(F)cc(C5(O)CCCC5)cc4F)nn23)C[C@@H]1C
InChIInChI=1S/C31H35F2N5O2/c1-18-11-19(12-26(34)30(18)40-2)23-7-10-35-16-20(23)13-28-36-17-22-5-6-27(37-38(22)28)29-24(32)14-21(15-25(29)33)31(39)8-3-4-9-31/h5-7,10,14-19,26,30,39H,3-4,8-9,11-13,34H2,1-2H3/t18-,19+,26+,30+/m0/s1
InChIKeyAQXIGDLWNANADV-PLMUEWLLSA-N
XLogP5.28
TPSA98.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.65
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-[4-[7-[[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]cyclobutan-1-ol
CID 157389078
(1R,2R,3S,5R)-5-[3-[[2-[2,6-difluoro-4-(methoxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-2-methoxy-3-methylcyclohexan-1-amine
CID 148703389
(1R,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(1-fluorocyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexan-1-ol
CID 158675171
3-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxetan-3-ol
CID 161458413
(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(oxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexan-1-ol
CID 158198551
methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-hydroxyphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexyl]carbamate
CID 158685648
4-[4-[7-[[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxan-4-ol
CID 159143721
N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(3-methoxyoxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexyl]acetamide
CID 158286667
(1R,2S,3S,5R)-5-[3-[[2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-3-methyl-2-methylsulfonylcyclohexan-1-amine
CID 148829845
methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(4-cyclopropyl-2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexyl]carbamate
CID 162249439
(1R,5R)-5-[3-[[2-[2,6-difluoro-4-(1-fluorocyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-3-methylcyclohex-2-en-1-amine
CID 158572433
N-[4-(3-amino-4-methoxy-5-methylcyclohexyl)-3-pyridinyl]-2-[2,6-difluoro-4-(1-methoxycyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-amine
CID 123853446

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]cyclopentan-1-ol?
The IUPAC name of 1-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]cyclopentan-1-ol (CID 157202049) is 1-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]cyclopentan-1-ol.
What is the SMILES notation for 1-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]cyclopentan-1-ol?
The canonical SMILES for 1-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]cyclopentan-1-ol is CO[C@H]1[C@H](N)C[C@H](c2ccncc2Cc2ncc3ccc(-c4c(F)cc(C5(O)CCCC5)cc4F)nn23)C[C@@H]1C.
What is the InChIKey of 1-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]cyclopentan-1-ol?
The InChIKey is AQXIGDLWNANADV-PLMUEWLLSA-N. The full InChI is InChI=1S/C31H35F2N5O2/c1-18-11-19(12-26(34)30(18)40-2)23-7-10-35-16-20(23)13-28-36-17-22-5-6-27(37-38(22)28)29-24(32)14-21(15-25(29)33)31(39)8-3-4-9-31/h5-7,10,14-19,26,30,39H,3-4,8-9,11-13,34H2,1-2H3/t18-,19+,26+,30+/m0/s1.
What are the key properties of 1-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]cyclopentan-1-ol?
1-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]cyclopentan-1-ol has a molecular weight of 547.65 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]cyclopentan-1-ol is sourced from PubChem (CID 157202049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).