N-[2-[(5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-2-cyclohexyl-N-methylacetamide

C24H30N6O — CID 171431412

IUPACN-[2-[(5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-2-cyclohexyl-N-methylacetamide
SMILESCN(C(=O)CC1CCCCC1)c1cnc2nc(-c3n[nH]c4c3CC3C[C@]3(C)C4)[nH]c2c1
InChIInChI=1S/C24H30N6O/c1-24-11-15(24)9-17-19(12-24)28-29-21(17)23-26-18-10-16(13-25-22(18)27-23)30(2)20(31)8-14-6-4-3-5-7-14/h10,13-15H,3-9,11-12H2,1-2H3,(H,28,29)(H,25,26,27)/t15?,24-/m1/s1
InChIKeyHTMHEMPWPUEDHM-VXQRJTRRSA-N
MW418.55 g/mol
LogP4.41
Rot. Bonds4

About N-[2-[(5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-2-cyclohexyl-N-methylacetamide

N-[2-[(5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-2-cyclohexyl-N-methylacetamide (PubChem CID 171431412) has the molecular formula C24H30N6O and a molecular weight of 418.55 g/mol. Its IUPAC name is N-[2-[(5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-2-cyclohexyl-N-methylacetamide.

Molecular Properties

Compound NameN-[2-[(5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-2-cyclohexyl-N-methylacetamide
PubChem CID171431412
Molecular FormulaC24H30N6O
Molecular Weight418.55 g/mol
Exact Mass418.25
IUPAC NameN-[2-[(5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-2-cyclohexyl-N-methylacetamide
SMILESCN(C(=O)CC1CCCCC1)c1cnc2nc(-c3n[nH]c4c3CC3C[C@]3(C)C4)[nH]c2c1
InChIInChI=1S/C24H30N6O/c1-24-11-15(24)9-17-19(12-24)28-29-21(17)23-26-18-10-16(13-25-22(18)27-23)30(2)20(31)8-14-6-4-3-5-7-14/h10,13-15H,3-9,11-12H2,1-2H3,(H,28,29)(H,25,26,27)/t15?,24-/m1/s1
InChIKeyHTMHEMPWPUEDHM-VXQRJTRRSA-N
XLogP4.41
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-2-cyclohexyl-N-methylacetamide?
The IUPAC name of N-[2-[(5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-2-cyclohexyl-N-methylacetamide (CID 171431412) is N-[2-[(5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-2-cyclohexyl-N-methylacetamide.
What is the SMILES notation for N-[2-[(5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-2-cyclohexyl-N-methylacetamide?
The canonical SMILES for N-[2-[(5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-2-cyclohexyl-N-methylacetamide is CN(C(=O)CC1CCCCC1)c1cnc2nc(-c3n[nH]c4c3CC3C[C@]3(C)C4)[nH]c2c1.
What is the InChIKey of N-[2-[(5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-2-cyclohexyl-N-methylacetamide?
The InChIKey is HTMHEMPWPUEDHM-VXQRJTRRSA-N. The full InChI is InChI=1S/C24H30N6O/c1-24-11-15(24)9-17-19(12-24)28-29-21(17)23-26-18-10-16(13-25-22(18)27-23)30(2)20(31)8-14-6-4-3-5-7-14/h10,13-15H,3-9,11-12H2,1-2H3,(H,28,29)(H,25,26,27)/t15?,24-/m1/s1.
What are the key properties of N-[2-[(5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-2-cyclohexyl-N-methylacetamide?
N-[2-[(5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-2-cyclohexyl-N-methylacetamide has a molecular weight of 418.55 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-2-cyclohexyl-N-methylacetamide is sourced from PubChem (CID 171431412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).