(3-fluorophenyl) N-[6-[[2-(1-propan-2-ylpyrazol-4-yl)ethylamino]methyl]-6,7,8,9-tetrahydro-5H-carbazol-3-yl]carbamate

C28H32FN5O2 — CID 18971918

IUPAC(3-fluorophenyl) N-[6-[[2-(1-propan-2-ylpyrazol-4-yl)ethylamino]methyl]-6,7,8,9-tetrahydro-5H-carbazol-3-yl]carbamate
SMILESCC(C)n1cc(CCNCC2CCc3[nH]c4ccc(NC(=O)Oc5cccc(F)c5)cc4c3C2)cn1
InChIInChI=1S/C28H32FN5O2/c1-18(2)34-17-20(16-31-34)10-11-30-15-19-6-8-26-24(12-19)25-14-22(7-9-27(25)33-26)32-28(35)36-23-5-3-4-21(29)13-23/h3-5,7,9,13-14,16-19,30,33H,6,8,10-12,15H2,1-2H3,(H,32,35)
InChIKeyPTUHBWDYGGVCMR-UHFFFAOYSA-N
MW489.60 g/mol
LogP5.63
Rot. Bonds8

About (3-fluorophenyl) N-[6-[[2-(1-propan-2-ylpyrazol-4-yl)ethylamino]methyl]-6,7,8,9-tetrahydro-5H-carbazol-3-yl]carbamate

(3-fluorophenyl) N-[6-[[2-(1-propan-2-ylpyrazol-4-yl)ethylamino]methyl]-6,7,8,9-tetrahydro-5H-carbazol-3-yl]carbamate (PubChem CID 18971918) has the molecular formula C28H32FN5O2 and a molecular weight of 489.60 g/mol. Its IUPAC name is (3-fluorophenyl) N-[6-[[2-(1-propan-2-ylpyrazol-4-yl)ethylamino]methyl]-6,7,8,9-tetrahydro-5H-carbazol-3-yl]carbamate.

Molecular Properties

Compound Name(3-fluorophenyl) N-[6-[[2-(1-propan-2-ylpyrazol-4-yl)ethylamino]methyl]-6,7,8,9-tetrahydro-5H-carbazol-3-yl]carbamate
PubChem CID18971918
Molecular FormulaC28H32FN5O2
Molecular Weight489.60 g/mol
Exact Mass489.25
IUPAC Name(3-fluorophenyl) N-[6-[[2-(1-propan-2-ylpyrazol-4-yl)ethylamino]methyl]-6,7,8,9-tetrahydro-5H-carbazol-3-yl]carbamate
SMILESCC(C)n1cc(CCNCC2CCc3[nH]c4ccc(NC(=O)Oc5cccc(F)c5)cc4c3C2)cn1
InChIInChI=1S/C28H32FN5O2/c1-18(2)34-17-20(16-31-34)10-11-30-15-19-6-8-26-24(12-19)25-14-22(7-9-27(25)33-26)32-28(35)36-23-5-3-4-21(29)13-23/h3-5,7,9,13-14,16-19,30,33H,6,8,10-12,15H2,1-2H3,(H,32,35)
InChIKeyPTUHBWDYGGVCMR-UHFFFAOYSA-N
XLogP5.63
TPSA83.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.60
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl) N-[6-[[2-(1-propan-2-ylpyrazol-4-yl)ethylamino]methyl]-6,7,8,9-tetrahydro-5H-carbazol-3-yl]carbamate?
The IUPAC name of (3-fluorophenyl) N-[6-[[2-(1-propan-2-ylpyrazol-4-yl)ethylamino]methyl]-6,7,8,9-tetrahydro-5H-carbazol-3-yl]carbamate (CID 18971918) is (3-fluorophenyl) N-[6-[[2-(1-propan-2-ylpyrazol-4-yl)ethylamino]methyl]-6,7,8,9-tetrahydro-5H-carbazol-3-yl]carbamate.
What is the SMILES notation for (3-fluorophenyl) N-[6-[[2-(1-propan-2-ylpyrazol-4-yl)ethylamino]methyl]-6,7,8,9-tetrahydro-5H-carbazol-3-yl]carbamate?
The canonical SMILES for (3-fluorophenyl) N-[6-[[2-(1-propan-2-ylpyrazol-4-yl)ethylamino]methyl]-6,7,8,9-tetrahydro-5H-carbazol-3-yl]carbamate is CC(C)n1cc(CCNCC2CCc3[nH]c4ccc(NC(=O)Oc5cccc(F)c5)cc4c3C2)cn1.
What is the InChIKey of (3-fluorophenyl) N-[6-[[2-(1-propan-2-ylpyrazol-4-yl)ethylamino]methyl]-6,7,8,9-tetrahydro-5H-carbazol-3-yl]carbamate?
The InChIKey is PTUHBWDYGGVCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O2/c1-18(2)34-17-20(16-31-34)10-11-30-15-19-6-8-26-24(12-19)25-14-22(7-9-27(25)33-26)32-28(35)36-23-5-3-4-21(29)13-23/h3-5,7,9,13-14,16-19,30,33H,6,8,10-12,15H2,1-2H3,(H,32,35).
What are the key properties of (3-fluorophenyl) N-[6-[[2-(1-propan-2-ylpyrazol-4-yl)ethylamino]methyl]-6,7,8,9-tetrahydro-5H-carbazol-3-yl]carbamate?
(3-fluorophenyl) N-[6-[[2-(1-propan-2-ylpyrazol-4-yl)ethylamino]methyl]-6,7,8,9-tetrahydro-5H-carbazol-3-yl]carbamate has a molecular weight of 489.60 g/mol, XLogP of 5.63, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl) N-[6-[[2-(1-propan-2-ylpyrazol-4-yl)ethylamino]methyl]-6,7,8,9-tetrahydro-5H-carbazol-3-yl]carbamate is sourced from PubChem (CID 18971918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).