(7S)-N-[1-(4-bromophenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

C27H27BrF3N3O2 — CID 118282404

IUPAC(7S)-N-[1-(4-bromophenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCC(C)[C@H]1c2ncc(C(=O)NC(CO)c3ccc(Br)cc3)cc2CN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H27BrF3N3O2/c1-16(2)25-24-20(14-34(25)13-17-3-7-21(8-4-17)27(29,30)31)11-19(12-32-24)26(36)33-23(15-35)18-5-9-22(28)10-6-18/h3-12,16,23,25,35H,13-15H2,1-2H3,(H,33,36)/t23?,25-/m0/s1
InChIKeyLACUNTCEECIOEY-YNMFNDETSA-N
MW562.43 g/mol
LogP6.04
Rot. Bonds7

About (7S)-N-[1-(4-bromophenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

(7S)-N-[1-(4-bromophenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 118282404) has the molecular formula C27H27BrF3N3O2 and a molecular weight of 562.43 g/mol. Its IUPAC name is (7S)-N-[1-(4-bromophenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name(7S)-N-[1-(4-bromophenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
PubChem CID118282404
Molecular FormulaC27H27BrF3N3O2
Molecular Weight562.43 g/mol
Exact Mass561.12
IUPAC Name(7S)-N-[1-(4-bromophenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCC(C)[C@H]1c2ncc(C(=O)NC(CO)c3ccc(Br)cc3)cc2CN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H27BrF3N3O2/c1-16(2)25-24-20(14-34(25)13-17-3-7-21(8-4-17)27(29,30)31)11-19(12-32-24)26(36)33-23(15-35)18-5-9-22(28)10-6-18/h3-12,16,23,25,35H,13-15H2,1-2H3,(H,33,36)/t23?,25-/m0/s1
InChIKeyLACUNTCEECIOEY-YNMFNDETSA-N
XLogP6.04
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.43
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (7S)-N-[1-(4-bromophenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-N-[1-(4-bromophenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The IUPAC name of (7S)-N-[1-(4-bromophenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 118282404) is (7S)-N-[1-(4-bromophenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.
What is the SMILES notation for (7S)-N-[1-(4-bromophenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for (7S)-N-[1-(4-bromophenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is CC(C)[C@H]1c2ncc(C(=O)NC(CO)c3ccc(Br)cc3)cc2CN1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (7S)-N-[1-(4-bromophenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is LACUNTCEECIOEY-YNMFNDETSA-N. The full InChI is InChI=1S/C27H27BrF3N3O2/c1-16(2)25-24-20(14-34(25)13-17-3-7-21(8-4-17)27(29,30)31)11-19(12-32-24)26(36)33-23(15-35)18-5-9-22(28)10-6-18/h3-12,16,23,25,35H,13-15H2,1-2H3,(H,33,36)/t23?,25-/m0/s1.
What are the key properties of (7S)-N-[1-(4-bromophenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
(7S)-N-[1-(4-bromophenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 562.43 g/mol, XLogP of 6.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-[1-(4-bromophenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 118282404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).