(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1,1-bis(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole

C28H25FN8 — CID 71459516

IUPAC(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1,1-bis(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCn1cc(C2(c3cnn(C)c3)N[C@@H](c3ncc(-c4ccc(F)cc4)[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIInChI=1S/C28H25FN8/c1-36-15-18(12-31-36)28(19-13-32-37(2)16-19)26-22(21-5-3-4-6-23(21)33-26)11-24(35-28)27-30-14-25(34-27)17-7-9-20(29)10-8-17/h3-10,12-16,24,33,35H,11H2,1-2H3,(H,30,34)/t24-/m1/s1
InChIKeyHPOMENOMMOWITC-XMMPIXPASA-N
MW492.56 g/mol
LogP4.34
Rot. Bonds4

About (3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1,1-bis(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole

(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1,1-bis(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 71459516) has the molecular formula C28H25FN8 and a molecular weight of 492.56 g/mol. Its IUPAC name is (3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1,1-bis(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1,1-bis(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID71459516
Molecular FormulaC28H25FN8
Molecular Weight492.56 g/mol
Exact Mass492.22
IUPAC Name(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1,1-bis(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCn1cc(C2(c3cnn(C)c3)N[C@@H](c3ncc(-c4ccc(F)cc4)[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIInChI=1S/C28H25FN8/c1-36-15-18(12-31-36)28(19-13-32-37(2)16-19)26-22(21-5-3-4-6-23(21)33-26)11-24(35-28)27-30-14-25(34-27)17-7-9-20(29)10-8-17/h3-10,12-16,24,33,35H,11H2,1-2H3,(H,30,34)/t24-/m1/s1
InChIKeyHPOMENOMMOWITC-XMMPIXPASA-N
XLogP4.34
TPSA92.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1,1-bis(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1,1-bis(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of (3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1,1-bis(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole (CID 71459516) is (3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1,1-bis(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for (3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1,1-bis(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for (3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1,1-bis(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole is Cn1cc(C2(c3cnn(C)c3)N[C@@H](c3ncc(-c4ccc(F)cc4)[nH]3)Cc3c2[nH]c2ccccc32)cn1.
What is the InChIKey of (3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1,1-bis(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is HPOMENOMMOWITC-XMMPIXPASA-N. The full InChI is InChI=1S/C28H25FN8/c1-36-15-18(12-31-36)28(19-13-32-37(2)16-19)26-22(21-5-3-4-6-23(21)33-26)11-24(35-28)27-30-14-25(34-27)17-7-9-20(29)10-8-17/h3-10,12-16,24,33,35H,11H2,1-2H3,(H,30,34)/t24-/m1/s1.
What are the key properties of (3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1,1-bis(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole?
(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1,1-bis(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 492.56 g/mol, XLogP of 4.34, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1,1-bis(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 71459516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).