(3S)-N-(2,2-difluoroethyl)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide

C26H33F2N3O3 — CID 25195677

IUPAC(3S)-N-(2,2-difluoroethyl)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide
SMILESCn1c2c(c3cc(C(=O)N4CC[C@H](C(=O)NCC(F)F)C4)ccc31)CC(C1CCOCC1)CC2
InChIInChI=1S/C26H33F2N3O3/c1-30-22-4-2-17(16-7-10-34-11-8-16)12-20(22)21-13-18(3-5-23(21)30)26(33)31-9-6-19(15-31)25(32)29-14-24(27)28/h3,5,13,16-17,19,24H,2,4,6-12,14-15H2,1H3,(H,29,32)/t17?,19-/m0/s1
InChIKeyHBHGAIUORWGVQY-NNBQYGFHSA-N
MW473.56 g/mol
LogP3.55
Rot. Bonds5

About (3S)-N-(2,2-difluoroethyl)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide

(3S)-N-(2,2-difluoroethyl)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide (PubChem CID 25195677) has the molecular formula C26H33F2N3O3 and a molecular weight of 473.56 g/mol. Its IUPAC name is (3S)-N-(2,2-difluoroethyl)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2,2-difluoroethyl)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide
PubChem CID25195677
Molecular FormulaC26H33F2N3O3
Molecular Weight473.56 g/mol
Exact Mass473.25
IUPAC Name(3S)-N-(2,2-difluoroethyl)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide
SMILESCn1c2c(c3cc(C(=O)N4CC[C@H](C(=O)NCC(F)F)C4)ccc31)CC(C1CCOCC1)CC2
InChIInChI=1S/C26H33F2N3O3/c1-30-22-4-2-17(16-7-10-34-11-8-16)12-20(22)21-13-18(3-5-23(21)30)26(33)31-9-6-19(15-31)25(32)29-14-24(27)28/h3,5,13,16-17,19,24H,2,4,6-12,14-15H2,1H3,(H,29,32)/t17?,19-/m0/s1
InChIKeyHBHGAIUORWGVQY-NNBQYGFHSA-N
XLogP3.55
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2,2-difluoroethyl)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-(2,2-difluoroethyl)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide (CID 25195677) is (3S)-N-(2,2-difluoroethyl)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(2,2-difluoroethyl)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(2,2-difluoroethyl)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide is Cn1c2c(c3cc(C(=O)N4CC[C@H](C(=O)NCC(F)F)C4)ccc31)CC(C1CCOCC1)CC2.
What is the InChIKey of (3S)-N-(2,2-difluoroethyl)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide?
The InChIKey is HBHGAIUORWGVQY-NNBQYGFHSA-N. The full InChI is InChI=1S/C26H33F2N3O3/c1-30-22-4-2-17(16-7-10-34-11-8-16)12-20(22)21-13-18(3-5-23(21)30)26(33)31-9-6-19(15-31)25(32)29-14-24(27)28/h3,5,13,16-17,19,24H,2,4,6-12,14-15H2,1H3,(H,29,32)/t17?,19-/m0/s1.
What are the key properties of (3S)-N-(2,2-difluoroethyl)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide?
(3S)-N-(2,2-difluoroethyl)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide has a molecular weight of 473.56 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2,2-difluoroethyl)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 25195677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).