1-[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-1-[4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanol

C31H39F3N4OSi — CID 90755012

IUPAC1-[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-1-[4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanol
SMILESCC(C)[Si](c1ccnc2[nH]cc(C(C)(O)c3ccc(NCc4ccc(C(F)(F)F)cc4)nc3)c12)(C(C)C)C(C)C
InChIInChI=1S/C31H39F3N4OSi/c1-19(2)40(20(3)4,21(5)6)26-14-15-35-29-28(26)25(18-38-29)30(7,39)24-12-13-27(37-17-24)36-16-22-8-10-23(11-9-22)31(32,33)34/h8-15,17-21,39H,16H2,1-7H3,(H,35,38)(H,36,37)
InChIKeyLRBVZUHFXPNRQP-UHFFFAOYSA-N
MW568.76 g/mol
LogP7.73
Rot. Bonds9

About 1-[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-1-[4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanol

1-[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-1-[4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanol (PubChem CID 90755012) has the molecular formula C31H39F3N4OSi and a molecular weight of 568.76 g/mol. Its IUPAC name is 1-[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-1-[4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanol.

Molecular Properties

Compound Name1-[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-1-[4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanol
PubChem CID90755012
Molecular FormulaC31H39F3N4OSi
Molecular Weight568.76 g/mol
Exact Mass568.28
IUPAC Name1-[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-1-[4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanol
SMILESCC(C)[Si](c1ccnc2[nH]cc(C(C)(O)c3ccc(NCc4ccc(C(F)(F)F)cc4)nc3)c12)(C(C)C)C(C)C
InChIInChI=1S/C31H39F3N4OSi/c1-19(2)40(20(3)4,21(5)6)26-14-15-35-29-28(26)25(18-38-29)30(7,39)24-12-13-27(37-17-24)36-16-22-8-10-23(11-9-22)31(32,33)34/h8-15,17-21,39H,16H2,1-7H3,(H,35,38)(H,36,37)
InChIKeyLRBVZUHFXPNRQP-UHFFFAOYSA-N
XLogP7.73
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.76
LogP ≤ 57.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-1-[4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanol?
The IUPAC name of 1-[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-1-[4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanol (CID 90755012) is 1-[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-1-[4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanol.
What is the SMILES notation for 1-[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-1-[4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanol?
The canonical SMILES for 1-[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-1-[4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanol is CC(C)[Si](c1ccnc2[nH]cc(C(C)(O)c3ccc(NCc4ccc(C(F)(F)F)cc4)nc3)c12)(C(C)C)C(C)C.
What is the InChIKey of 1-[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-1-[4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanol?
The InChIKey is LRBVZUHFXPNRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3N4OSi/c1-19(2)40(20(3)4,21(5)6)26-14-15-35-29-28(26)25(18-38-29)30(7,39)24-12-13-27(37-17-24)36-16-22-8-10-23(11-9-22)31(32,33)34/h8-15,17-21,39H,16H2,1-7H3,(H,35,38)(H,36,37).
What are the key properties of 1-[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-1-[4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanol?
1-[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-1-[4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanol has a molecular weight of 568.76 g/mol, XLogP of 7.73, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-1-[4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanol is sourced from PubChem (CID 90755012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).