N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]acetamide

C29H33F2N7O2 — CID 90251862

IUPACN-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]acetamide
SMILESCC(=O)N[C@@H]1[C@H](N)C[C@H](c2ccncc2Nc2ncc3ccc(-c4c(F)cc(OC(C)C)cc4F)nn23)C[C@@H]1C
InChIInChI=1S/C29H33F2N7O2/c1-15(2)40-20-11-22(30)27(23(31)12-20)25-6-5-19-13-34-29(38(19)37-25)36-26-14-33-8-7-21(26)18-9-16(3)28(24(32)10-18)35-17(4)39/h5-8,11-16,18,24,28H,9-10,32H2,1-4H3,(H,34,36)(H,35,39)/t16-,18+,24+,28-/m0/s1
InChIKeyCIUCTUBFSCBDDB-NWKPKAOCSA-N
MW549.63 g/mol
LogP4.95
Rot. Bonds7

About N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]acetamide

N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]acetamide (PubChem CID 90251862) has the molecular formula C29H33F2N7O2 and a molecular weight of 549.63 g/mol. Its IUPAC name is N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]acetamide.

Molecular Properties

Compound NameN-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]acetamide
PubChem CID90251862
Molecular FormulaC29H33F2N7O2
Molecular Weight549.63 g/mol
Exact Mass549.27
IUPAC NameN-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]acetamide
SMILESCC(=O)N[C@@H]1[C@H](N)C[C@H](c2ccncc2Nc2ncc3ccc(-c4c(F)cc(OC(C)C)cc4F)nn23)C[C@@H]1C
InChIInChI=1S/C29H33F2N7O2/c1-15(2)40-20-11-22(30)27(23(31)12-20)25-6-5-19-13-34-29(38(19)37-25)36-26-14-33-8-7-21(26)18-9-16(3)28(24(32)10-18)35-17(4)39/h5-8,11-16,18,24,28H,9-10,32H2,1-4H3,(H,34,36)(H,35,39)/t16-,18+,24+,28-/m0/s1
InChIKeyCIUCTUBFSCBDDB-NWKPKAOCSA-N
XLogP4.95
TPSA119.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.63
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]acetamide?
The IUPAC name of N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]acetamide (CID 90251862) is N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]acetamide.
What is the SMILES notation for N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]acetamide?
The canonical SMILES for N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]acetamide is CC(=O)N[C@@H]1[C@H](N)C[C@H](c2ccncc2Nc2ncc3ccc(-c4c(F)cc(OC(C)C)cc4F)nn23)C[C@@H]1C.
What is the InChIKey of N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]acetamide?
The InChIKey is CIUCTUBFSCBDDB-NWKPKAOCSA-N. The full InChI is InChI=1S/C29H33F2N7O2/c1-15(2)40-20-11-22(30)27(23(31)12-20)25-6-5-19-13-34-29(38(19)37-25)36-26-14-33-8-7-21(26)18-9-16(3)28(24(32)10-18)35-17(4)39/h5-8,11-16,18,24,28H,9-10,32H2,1-4H3,(H,34,36)(H,35,39)/t16-,18+,24+,28-/m0/s1.
What are the key properties of N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]acetamide?
N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]acetamide has a molecular weight of 549.63 g/mol, XLogP of 4.95, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]acetamide is sourced from PubChem (CID 90251862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).