(7S)-7-propan-2-yl-N-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

C29H32F3N5O — CID 118282369

IUPAC(7S)-7-propan-2-yl-N-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCC(C)[C@H]1c2ncc(C(=O)NCCc3ccc4c(n3)NCCC4)cc2CN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H32F3N5O/c1-18(2)26-25-22(17-37(26)16-19-5-8-23(9-6-19)29(30,31)32)14-21(15-35-25)28(38)34-13-11-24-10-7-20-4-3-12-33-27(20)36-24/h5-10,14-15,18,26H,3-4,11-13,16-17H2,1-2H3,(H,33,36)(H,34,38)/t26-/m0/s1
InChIKeyKYYDOGZOPYWFNB-SANMLTNESA-N
MW523.60 g/mol
LogP5.54
Rot. Bonds7

About (7S)-7-propan-2-yl-N-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

(7S)-7-propan-2-yl-N-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 118282369) has the molecular formula C29H32F3N5O and a molecular weight of 523.60 g/mol. Its IUPAC name is (7S)-7-propan-2-yl-N-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name(7S)-7-propan-2-yl-N-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
PubChem CID118282369
Molecular FormulaC29H32F3N5O
Molecular Weight523.60 g/mol
Exact Mass523.26
IUPAC Name(7S)-7-propan-2-yl-N-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCC(C)[C@H]1c2ncc(C(=O)NCCc3ccc4c(n3)NCCC4)cc2CN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H32F3N5O/c1-18(2)26-25-22(17-37(26)16-19-5-8-23(9-6-19)29(30,31)32)14-21(15-35-25)28(38)34-13-11-24-10-7-20-4-3-12-33-27(20)36-24/h5-10,14-15,18,26H,3-4,11-13,16-17H2,1-2H3,(H,33,36)(H,34,38)/t26-/m0/s1
InChIKeyKYYDOGZOPYWFNB-SANMLTNESA-N
XLogP5.54
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.60
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (7S)-7-propan-2-yl-N-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-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)-7-propan-2-yl-N-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The IUPAC name of (7S)-7-propan-2-yl-N-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 118282369) is (7S)-7-propan-2-yl-N-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.
What is the SMILES notation for (7S)-7-propan-2-yl-N-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for (7S)-7-propan-2-yl-N-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is CC(C)[C@H]1c2ncc(C(=O)NCCc3ccc4c(n3)NCCC4)cc2CN1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (7S)-7-propan-2-yl-N-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is KYYDOGZOPYWFNB-SANMLTNESA-N. The full InChI is InChI=1S/C29H32F3N5O/c1-18(2)26-25-22(17-37(26)16-19-5-8-23(9-6-19)29(30,31)32)14-21(15-35-25)28(38)34-13-11-24-10-7-20-4-3-12-33-27(20)36-24/h5-10,14-15,18,26H,3-4,11-13,16-17H2,1-2H3,(H,33,36)(H,34,38)/t26-/m0/s1.
What are the key properties of (7S)-7-propan-2-yl-N-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
(7S)-7-propan-2-yl-N-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 523.60 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-propan-2-yl-N-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 118282369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).