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

C27H30F3N5O3S — CID 118287343

IUPAC(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[5-ethyl-4-(trifluoromethyl)pyrimidin-2-yl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCCc1cnc(N2Cc3cc(C(=O)NCc4ccc(S(=O)(=O)CC)cc4)cnc3[C@@H]2C(C)C)nc1C(F)(F)F
InChIInChI=1S/C27H30F3N5O3S/c1-5-18-13-33-26(34-24(18)27(28,29)30)35-15-20-11-19(14-31-22(20)23(35)16(3)4)25(36)32-12-17-7-9-21(10-8-17)39(37,38)6-2/h7-11,13-14,16,23H,5-6,12,15H2,1-4H3,(H,32,36)/t23-/m0/s1
InChIKeyVQNXAXBNIKIDRB-QHCPKHFHSA-N
MW561.63 g/mol
LogP4.89
Rot. Bonds8

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

(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[5-ethyl-4-(trifluoromethyl)pyrimidin-2-yl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 118287343) has the molecular formula C27H30F3N5O3S and a molecular weight of 561.63 g/mol. Its IUPAC name is (7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[5-ethyl-4-(trifluoromethyl)pyrimidin-2-yl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[5-ethyl-4-(trifluoromethyl)pyrimidin-2-yl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
PubChem CID118287343
Molecular FormulaC27H30F3N5O3S
Molecular Weight561.63 g/mol
Exact Mass561.20
IUPAC Name(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[5-ethyl-4-(trifluoromethyl)pyrimidin-2-yl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCCc1cnc(N2Cc3cc(C(=O)NCc4ccc(S(=O)(=O)CC)cc4)cnc3[C@@H]2C(C)C)nc1C(F)(F)F
InChIInChI=1S/C27H30F3N5O3S/c1-5-18-13-33-26(34-24(18)27(28,29)30)35-15-20-11-19(14-31-22(20)23(35)16(3)4)25(36)32-12-17-7-9-21(10-8-17)39(37,38)6-2/h7-11,13-14,16,23H,5-6,12,15H2,1-4H3,(H,32,36)/t23-/m0/s1
InChIKeyVQNXAXBNIKIDRB-QHCPKHFHSA-N
XLogP4.89
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.63
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[5-ethyl-4-(trifluoromethyl)pyrimidin-2-yl]-7-propan-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-[(4-ethylsulfonylphenyl)methyl]-6-[5-ethyl-4-(trifluoromethyl)pyrimidin-2-yl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The IUPAC name of (7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[5-ethyl-4-(trifluoromethyl)pyrimidin-2-yl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 118287343) is (7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[5-ethyl-4-(trifluoromethyl)pyrimidin-2-yl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.
What is the SMILES notation for (7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[5-ethyl-4-(trifluoromethyl)pyrimidin-2-yl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for (7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[5-ethyl-4-(trifluoromethyl)pyrimidin-2-yl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is CCc1cnc(N2Cc3cc(C(=O)NCc4ccc(S(=O)(=O)CC)cc4)cnc3[C@@H]2C(C)C)nc1C(F)(F)F.
What is the InChIKey of (7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[5-ethyl-4-(trifluoromethyl)pyrimidin-2-yl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is VQNXAXBNIKIDRB-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H30F3N5O3S/c1-5-18-13-33-26(34-24(18)27(28,29)30)35-15-20-11-19(14-31-22(20)23(35)16(3)4)25(36)32-12-17-7-9-21(10-8-17)39(37,38)6-2/h7-11,13-14,16,23H,5-6,12,15H2,1-4H3,(H,32,36)/t23-/m0/s1.
What are the key properties of (7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[5-ethyl-4-(trifluoromethyl)pyrimidin-2-yl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[5-ethyl-4-(trifluoromethyl)pyrimidin-2-yl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 561.63 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[5-ethyl-4-(trifluoromethyl)pyrimidin-2-yl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 118287343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).