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

C25H27F3N6O3S — CID 146681918

IUPAC(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2nccc(C(F)(F)F)n2)[C@H]3C(C)C)nc1
InChIInChI=1S/C25H27F3N6O3S/c1-4-38(36,37)19-6-5-18(30-12-19)11-32-24(35)16-9-17-13-34(23(15(2)3)22(17)31-10-16)14-21-29-8-7-20(33-21)25(26,27)28/h5-10,12,15,23H,4,11,13-14H2,1-3H3,(H,32,35)/t23-/m0/s1
InChIKeyVUSLNVYPCQTXHY-QHCPKHFHSA-N
MW548.59 g/mol
LogP3.72
Rot. Bonds8

About (7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]-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]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 146681918) has the molecular formula C25H27F3N6O3S and a molecular weight of 548.59 g/mol. Its IUPAC name is (7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]-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]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
PubChem CID146681918
Molecular FormulaC25H27F3N6O3S
Molecular Weight548.59 g/mol
Exact Mass548.18
IUPAC Name(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2nccc(C(F)(F)F)n2)[C@H]3C(C)C)nc1
InChIInChI=1S/C25H27F3N6O3S/c1-4-38(36,37)19-6-5-18(30-12-19)11-32-24(35)16-9-17-13-34(23(15(2)3)22(17)31-10-16)14-21-29-8-7-20(33-21)25(26,27)28/h5-10,12,15,23H,4,11,13-14H2,1-3H3,(H,32,35)/t23-/m0/s1
InChIKeyVUSLNVYPCQTXHY-QHCPKHFHSA-N
XLogP3.72
TPSA118.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.59
LogP ≤ 53.72
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]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-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]-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]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 146681918) is (7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]-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]methyl]-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]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2nccc(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]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is VUSLNVYPCQTXHY-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H27F3N6O3S/c1-4-38(36,37)19-6-5-18(30-12-19)11-32-24(35)16-9-17-13-34(23(15(2)3)22(17)31-10-16)14-21-29-8-7-20(33-21)25(26,27)28/h5-10,12,15,23H,4,11,13-14H2,1-3H3,(H,32,35)/t23-/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]methyl]-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]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 548.59 g/mol, XLogP of 3.72, 8 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]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 146681918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).