(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[4-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

C24H25F3N6O3S — CID 146644548

IUPAC(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[4-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(c2nccc(C(F)(F)F)n2)[C@H]3C(C)C)nc1
InChIInChI=1S/C24H25F3N6O3S/c1-4-37(35,36)18-6-5-17(29-12-18)11-31-22(34)15-9-16-13-33(21(14(2)3)20(16)30-10-15)23-28-8-7-19(32-23)24(25,26)27/h5-10,12,14,21H,4,11,13H2,1-3H3,(H,31,34)/t21-/m0/s1
InChIKeyUVZNTEKWMBWHJL-NRFANRHFSA-N
MW534.56 g/mol
LogP3.73
Rot. Bonds7

About (7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[4-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[4-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 146644548) has the molecular formula C24H25F3N6O3S and a molecular weight of 534.56 g/mol. Its IUPAC name is (7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[4-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[4-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
PubChem CID146644548
Molecular FormulaC24H25F3N6O3S
Molecular Weight534.56 g/mol
Exact Mass534.17
IUPAC Name(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[4-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(c2nccc(C(F)(F)F)n2)[C@H]3C(C)C)nc1
InChIInChI=1S/C24H25F3N6O3S/c1-4-37(35,36)18-6-5-17(29-12-18)11-31-22(34)15-9-16-13-33(21(14(2)3)20(16)30-10-15)23-28-8-7-19(32-23)24(25,26)27/h5-10,12,14,21H,4,11,13H2,1-3H3,(H,31,34)/t21-/m0/s1
InChIKeyUVZNTEKWMBWHJL-NRFANRHFSA-N
XLogP3.73
TPSA118.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.56
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[4-(trifluoromethyl)pyrimidin-2-yl]-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-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[4-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The IUPAC name of (7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[4-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 146644548) is (7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[4-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.
What is the SMILES notation for (7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[4-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for (7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[4-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(c2nccc(C(F)(F)F)n2)[C@H]3C(C)C)nc1.
What is the InChIKey of (7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[4-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is UVZNTEKWMBWHJL-NRFANRHFSA-N. The full InChI is InChI=1S/C24H25F3N6O3S/c1-4-37(35,36)18-6-5-17(29-12-18)11-31-22(34)15-9-16-13-33(21(14(2)3)20(16)30-10-15)23-28-8-7-19(32-23)24(25,26)27/h5-10,12,14,21H,4,11,13H2,1-3H3,(H,31,34)/t21-/m0/s1.
What are the key properties of (7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[4-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[4-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 534.56 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[4-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 146644548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).