(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol

C29H31F3N6O2 — CID 90252302

IUPAC(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol
SMILESC[C@H]1C[C@@H](c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5(F)CCOCC5)cc4F)nn23)C[C@@H](N)[C@H]1O
InChIInChI=1S/C29H31F3N6O2/c1-16-10-17(11-23(33)27(16)39)20-4-7-34-15-25(20)36-28-35-14-19-2-3-24(37-38(19)28)26-21(30)12-18(13-22(26)31)29(32)5-8-40-9-6-29/h2-4,7,12-17,23,27,39H,5-6,8-11,33H2,1H3,(H,35,36)/t16-,17+,23+,27-/m0/s1
InChIKeyONPQRFUFHGJISG-SQMLSJJLSA-N
MW552.60 g/mol
LogP4.99
Rot. Bonds5

About (1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol

(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol (PubChem CID 90252302) has the molecular formula C29H31F3N6O2 and a molecular weight of 552.60 g/mol. Its IUPAC name is (1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol.

Molecular Properties

Compound Name(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol
PubChem CID90252302
Molecular FormulaC29H31F3N6O2
Molecular Weight552.60 g/mol
Exact Mass552.25
IUPAC Name(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol
SMILESC[C@H]1C[C@@H](c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5(F)CCOCC5)cc4F)nn23)C[C@@H](N)[C@H]1O
InChIInChI=1S/C29H31F3N6O2/c1-16-10-17(11-23(33)27(16)39)20-4-7-34-15-25(20)36-28-35-14-19-2-3-24(37-38(19)28)26-21(30)12-18(13-22(26)31)29(32)5-8-40-9-6-29/h2-4,7,12-17,23,27,39H,5-6,8-11,33H2,1H3,(H,35,36)/t16-,17+,23+,27-/m0/s1
InChIKeyONPQRFUFHGJISG-SQMLSJJLSA-N
XLogP4.99
TPSA110.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.60
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol?
The IUPAC name of (1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol (CID 90252302) is (1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol.
What is the SMILES notation for (1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol?
The canonical SMILES for (1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol is C[C@H]1C[C@@H](c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5(F)CCOCC5)cc4F)nn23)C[C@@H](N)[C@H]1O.
What is the InChIKey of (1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol?
The InChIKey is ONPQRFUFHGJISG-SQMLSJJLSA-N. The full InChI is InChI=1S/C29H31F3N6O2/c1-16-10-17(11-23(33)27(16)39)20-4-7-34-15-25(20)36-28-35-14-19-2-3-24(37-38(19)28)26-21(30)12-18(13-22(26)31)29(32)5-8-40-9-6-29/h2-4,7,12-17,23,27,39H,5-6,8-11,33H2,1H3,(H,35,36)/t16-,17+,23+,27-/m0/s1.
What are the key properties of (1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol?
(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol has a molecular weight of 552.60 g/mol, XLogP of 4.99, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol is sourced from PubChem (CID 90252302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).