N-[2-[(3R)-3,4-dihydroxybutoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C25H25F3N6O4 — CID 121359261

IUPACN-[2-[(3R)-3,4-dihydroxybutoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1ccnc(OCC[C@@H](O)CO)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CCC1C2
InChIInChI=1S/C25H25F3N6O4/c26-25(27,28)16-3-1-2-15(12-16)19-4-5-20-22(30-19)34(17-7-10-33(20)13-17)24(37)32-21-6-9-29-23(31-21)38-11-8-18(36)14-35/h1-6,9,12,17-18,35-36H,7-8,10-11,13-14H2,(H,29,31,32,37)/t17?,18-/m1/s1
InChIKeyMJKIRCJBQFSBHB-QRWMCTBCSA-N
MW530.51 g/mol
LogP3.31
Rot. Bonds7

About N-[2-[(3R)-3,4-dihydroxybutoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

N-[2-[(3R)-3,4-dihydroxybutoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 121359261) has the molecular formula C25H25F3N6O4 and a molecular weight of 530.51 g/mol. Its IUPAC name is N-[2-[(3R)-3,4-dihydroxybutoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound NameN-[2-[(3R)-3,4-dihydroxybutoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID121359261
Molecular FormulaC25H25F3N6O4
Molecular Weight530.51 g/mol
Exact Mass530.19
IUPAC NameN-[2-[(3R)-3,4-dihydroxybutoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1ccnc(OCC[C@@H](O)CO)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CCC1C2
InChIInChI=1S/C25H25F3N6O4/c26-25(27,28)16-3-1-2-15(12-16)19-4-5-20-22(30-19)34(17-7-10-33(20)13-17)24(37)32-21-6-9-29-23(31-21)38-11-8-18(36)14-35/h1-6,9,12,17-18,35-36H,7-8,10-11,13-14H2,(H,29,31,32,37)/t17?,18-/m1/s1
InChIKeyMJKIRCJBQFSBHB-QRWMCTBCSA-N
XLogP3.31
TPSA123.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.51
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R)-3,4-dihydroxybutoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of N-[2-[(3R)-3,4-dihydroxybutoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 121359261) is N-[2-[(3R)-3,4-dihydroxybutoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for N-[2-[(3R)-3,4-dihydroxybutoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for N-[2-[(3R)-3,4-dihydroxybutoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is O=C(Nc1ccnc(OCC[C@@H](O)CO)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CCC1C2.
What is the InChIKey of N-[2-[(3R)-3,4-dihydroxybutoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is MJKIRCJBQFSBHB-QRWMCTBCSA-N. The full InChI is InChI=1S/C25H25F3N6O4/c26-25(27,28)16-3-1-2-15(12-16)19-4-5-20-22(30-19)34(17-7-10-33(20)13-17)24(37)32-21-6-9-29-23(31-21)38-11-8-18(36)14-35/h1-6,9,12,17-18,35-36H,7-8,10-11,13-14H2,(H,29,31,32,37)/t17?,18-/m1/s1.
What are the key properties of N-[2-[(3R)-3,4-dihydroxybutoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
N-[2-[(3R)-3,4-dihydroxybutoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 530.51 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R)-3,4-dihydroxybutoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 121359261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).