(2R)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]propanamide

C26H20F3N9O2 — CID 155757749

IUPAC(2R)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]propanamide
SMILESC[C@](C(=O)NCc1ncccc1C(F)(F)F)(c1ccccc1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21
InChIInChI=1S/C26H20F3N9O2/c1-25(15-7-3-2-4-8-15,23(39)32-14-18-17(26(27,28)29)9-5-11-31-18)38-22-16(13-33-38)21-34-20(19-10-6-12-40-19)36-37(21)24(30)35-22/h2-13H,14H2,1H3,(H2,30,35)(H,32,39)/t25-/m1/s1
InChIKeyJWMQTQOCJWGTAE-RUZDIDTESA-N
MW547.50 g/mol
LogP3.81
Rot. Bonds6

About (2R)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]propanamide

(2R)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]propanamide (PubChem CID 155757749) has the molecular formula C26H20F3N9O2 and a molecular weight of 547.50 g/mol. Its IUPAC name is (2R)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]propanamide
PubChem CID155757749
Molecular FormulaC26H20F3N9O2
Molecular Weight547.50 g/mol
Exact Mass547.17
IUPAC Name(2R)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]propanamide
SMILESC[C@](C(=O)NCc1ncccc1C(F)(F)F)(c1ccccc1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21
InChIInChI=1S/C26H20F3N9O2/c1-25(15-7-3-2-4-8-15,23(39)32-14-18-17(26(27,28)29)9-5-11-31-18)38-22-16(13-33-38)21-34-20(19-10-6-12-40-19)36-37(21)24(30)35-22/h2-13H,14H2,1H3,(H2,30,35)(H,32,39)/t25-/m1/s1
InChIKeyJWMQTQOCJWGTAE-RUZDIDTESA-N
XLogP3.81
TPSA142.05 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.50
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2R)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]propanamide?
The IUPAC name of (2R)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]propanamide (CID 155757749) is (2R)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]propanamide.
What is the SMILES notation for (2R)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]propanamide?
The canonical SMILES for (2R)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]propanamide is C[C@](C(=O)NCc1ncccc1C(F)(F)F)(c1ccccc1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21.
What is the InChIKey of (2R)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]propanamide?
The InChIKey is JWMQTQOCJWGTAE-RUZDIDTESA-N. The full InChI is InChI=1S/C26H20F3N9O2/c1-25(15-7-3-2-4-8-15,23(39)32-14-18-17(26(27,28)29)9-5-11-31-18)38-22-16(13-33-38)21-34-20(19-10-6-12-40-19)36-37(21)24(30)35-22/h2-13H,14H2,1H3,(H2,30,35)(H,32,39)/t25-/m1/s1.
What are the key properties of (2R)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]propanamide?
(2R)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]propanamide has a molecular weight of 547.50 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]propanamide is sourced from PubChem (CID 155757749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).