(3aR,11aS)-6-chloro-5-[[(7R)-7-(hydroxymethyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl]methyl]-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione

C29H28ClF3N6O3 — CID 175896342

IUPAC(3aR,11aS)-6-chloro-5-[[(7R)-7-(hydroxymethyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl]methyl]-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione
SMILESCc1cc(C(F)(F)F)cc(N2C(=O)C[C@@H]3CN(Cc4cnc5c(c4)CN[C@H]5CO)c4c(Cl)cccc4N(C)C(=O)[C@H]32)n1
InChIInChI=1S/C29H28ClF3N6O3/c1-15-6-19(29(31,32)33)9-23(36-15)39-24(41)8-18-13-38(12-16-7-17-11-34-21(14-40)25(17)35-10-16)27-20(30)4-3-5-22(27)37(2)28(42)26(18)39/h3-7,9-10,18,21,26,34,40H,8,11-14H2,1-2H3/t18-,21+,26+/m1/s1
InChIKeyXELXVCZWQNJLSJ-JDITYXQVSA-N
MW601.03 g/mol
LogP4.00
Rot. Bonds4

About (3aR,11aS)-6-chloro-5-[[(7R)-7-(hydroxymethyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl]methyl]-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione

(3aR,11aS)-6-chloro-5-[[(7R)-7-(hydroxymethyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl]methyl]-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione (PubChem CID 175896342) has the molecular formula C29H28ClF3N6O3 and a molecular weight of 601.03 g/mol. Its IUPAC name is (3aR,11aS)-6-chloro-5-[[(7R)-7-(hydroxymethyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl]methyl]-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione.

Molecular Properties

Compound Name(3aR,11aS)-6-chloro-5-[[(7R)-7-(hydroxymethyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl]methyl]-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione
PubChem CID175896342
Molecular FormulaC29H28ClF3N6O3
Molecular Weight601.03 g/mol
Exact Mass600.19
IUPAC Name(3aR,11aS)-6-chloro-5-[[(7R)-7-(hydroxymethyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl]methyl]-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione
SMILESCc1cc(C(F)(F)F)cc(N2C(=O)C[C@@H]3CN(Cc4cnc5c(c4)CN[C@H]5CO)c4c(Cl)cccc4N(C)C(=O)[C@H]32)n1
InChIInChI=1S/C29H28ClF3N6O3/c1-15-6-19(29(31,32)33)9-23(36-15)39-24(41)8-18-13-38(12-16-7-17-11-34-21(14-40)25(17)35-10-16)27-20(30)4-3-5-22(27)37(2)28(42)26(18)39/h3-7,9-10,18,21,26,34,40H,8,11-14H2,1-2H3/t18-,21+,26+/m1/s1
InChIKeyXELXVCZWQNJLSJ-JDITYXQVSA-N
XLogP4.00
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.03
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3aR,11aS)-6-chloro-5-[[(7R)-7-(hydroxymethyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl]methyl]-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,11aS)-6-chloro-5-[[(7R)-7-(hydroxymethyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl]methyl]-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione?
The IUPAC name of (3aR,11aS)-6-chloro-5-[[(7R)-7-(hydroxymethyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl]methyl]-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione (CID 175896342) is (3aR,11aS)-6-chloro-5-[[(7R)-7-(hydroxymethyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl]methyl]-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione.
What is the SMILES notation for (3aR,11aS)-6-chloro-5-[[(7R)-7-(hydroxymethyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl]methyl]-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione?
The canonical SMILES for (3aR,11aS)-6-chloro-5-[[(7R)-7-(hydroxymethyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl]methyl]-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione is Cc1cc(C(F)(F)F)cc(N2C(=O)C[C@@H]3CN(Cc4cnc5c(c4)CN[C@H]5CO)c4c(Cl)cccc4N(C)C(=O)[C@H]32)n1.
What is the InChIKey of (3aR,11aS)-6-chloro-5-[[(7R)-7-(hydroxymethyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl]methyl]-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione?
The InChIKey is XELXVCZWQNJLSJ-JDITYXQVSA-N. The full InChI is InChI=1S/C29H28ClF3N6O3/c1-15-6-19(29(31,32)33)9-23(36-15)39-24(41)8-18-13-38(12-16-7-17-11-34-21(14-40)25(17)35-10-16)27-20(30)4-3-5-22(27)37(2)28(42)26(18)39/h3-7,9-10,18,21,26,34,40H,8,11-14H2,1-2H3/t18-,21+,26+/m1/s1.
What are the key properties of (3aR,11aS)-6-chloro-5-[[(7R)-7-(hydroxymethyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl]methyl]-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione?
(3aR,11aS)-6-chloro-5-[[(7R)-7-(hydroxymethyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl]methyl]-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione has a molecular weight of 601.03 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,11aS)-6-chloro-5-[[(7R)-7-(hydroxymethyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl]methyl]-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione is sourced from PubChem (CID 175896342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).