1-[(1R,3aS,9bR)-3-(2,2,2-trifluoroethyl)-2,3a,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrol-1-yl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]urea

C31H37F3N6O3 — CID 155545056

IUPAC1-[(1R,3aS,9bR)-3-(2,2,2-trifluoroethyl)-2,3a,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrol-1-yl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]urea
SMILESCc1c(OCC2CCN(C)CC2)nn(-c2ccccc2)c1NC(=O)N[C@H]1CN(CC(F)(F)F)[C@@H]2COc3ccccc3[C@H]12
InChIInChI=1S/C31H37F3N6O3/c1-20-28(40(22-8-4-3-5-9-22)37-29(20)43-17-21-12-14-38(2)15-13-21)36-30(41)35-24-16-39(19-31(32,33)34)25-18-42-26-11-7-6-10-23(26)27(24)25/h3-11,21,24-25,27H,12-19H2,1-2H3,(H2,35,36,41)/t24-,25+,27+/m0/s1
InChIKeyKPGYJXCVBIJDLY-ZWEKWIFMSA-N
MW598.67 g/mol
LogP4.81
Rot. Bonds7

About 1-[(1R,3aS,9bR)-3-(2,2,2-trifluoroethyl)-2,3a,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrol-1-yl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]urea

1-[(1R,3aS,9bR)-3-(2,2,2-trifluoroethyl)-2,3a,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrol-1-yl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]urea (PubChem CID 155545056) has the molecular formula C31H37F3N6O3 and a molecular weight of 598.67 g/mol. Its IUPAC name is 1-[(1R,3aS,9bR)-3-(2,2,2-trifluoroethyl)-2,3a,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrol-1-yl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(1R,3aS,9bR)-3-(2,2,2-trifluoroethyl)-2,3a,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrol-1-yl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]urea
PubChem CID155545056
Molecular FormulaC31H37F3N6O3
Molecular Weight598.67 g/mol
Exact Mass598.29
IUPAC Name1-[(1R,3aS,9bR)-3-(2,2,2-trifluoroethyl)-2,3a,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrol-1-yl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]urea
SMILESCc1c(OCC2CCN(C)CC2)nn(-c2ccccc2)c1NC(=O)N[C@H]1CN(CC(F)(F)F)[C@@H]2COc3ccccc3[C@H]12
InChIInChI=1S/C31H37F3N6O3/c1-20-28(40(22-8-4-3-5-9-22)37-29(20)43-17-21-12-14-38(2)15-13-21)36-30(41)35-24-16-39(19-31(32,33)34)25-18-42-26-11-7-6-10-23(26)27(24)25/h3-11,21,24-25,27H,12-19H2,1-2H3,(H2,35,36,41)/t24-,25+,27+/m0/s1
InChIKeyKPGYJXCVBIJDLY-ZWEKWIFMSA-N
XLogP4.81
TPSA83.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.67
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(1R,3aS,9bR)-3-(2,2,2-trifluoroethyl)-2,3a,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrol-1-yl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3aS,9bR)-3-(2,2,2-trifluoroethyl)-2,3a,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrol-1-yl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(1R,3aS,9bR)-3-(2,2,2-trifluoroethyl)-2,3a,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrol-1-yl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]urea (CID 155545056) is 1-[(1R,3aS,9bR)-3-(2,2,2-trifluoroethyl)-2,3a,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrol-1-yl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(1R,3aS,9bR)-3-(2,2,2-trifluoroethyl)-2,3a,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrol-1-yl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(1R,3aS,9bR)-3-(2,2,2-trifluoroethyl)-2,3a,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrol-1-yl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]urea is Cc1c(OCC2CCN(C)CC2)nn(-c2ccccc2)c1NC(=O)N[C@H]1CN(CC(F)(F)F)[C@@H]2COc3ccccc3[C@H]12.
What is the InChIKey of 1-[(1R,3aS,9bR)-3-(2,2,2-trifluoroethyl)-2,3a,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrol-1-yl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]urea?
The InChIKey is KPGYJXCVBIJDLY-ZWEKWIFMSA-N. The full InChI is InChI=1S/C31H37F3N6O3/c1-20-28(40(22-8-4-3-5-9-22)37-29(20)43-17-21-12-14-38(2)15-13-21)36-30(41)35-24-16-39(19-31(32,33)34)25-18-42-26-11-7-6-10-23(26)27(24)25/h3-11,21,24-25,27H,12-19H2,1-2H3,(H2,35,36,41)/t24-,25+,27+/m0/s1.
What are the key properties of 1-[(1R,3aS,9bR)-3-(2,2,2-trifluoroethyl)-2,3a,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrol-1-yl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]urea?
1-[(1R,3aS,9bR)-3-(2,2,2-trifluoroethyl)-2,3a,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrol-1-yl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]urea has a molecular weight of 598.67 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3aS,9bR)-3-(2,2,2-trifluoroethyl)-2,3a,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrol-1-yl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 155545056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).