(9S)-N-(6-methoxypyrimidin-4-yl)-5-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C25H25F3N8O2 — CID 130433451

IUPAC(9S)-N-(6-methoxypyrimidin-4-yl)-5-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCOc1cc(NC(=O)N2c3nc(-c4ccnc(N5CCC(C(F)(F)F)C5)c4)ccc3N3CC[C@H]2C3)ncn1
InChIInChI=1S/C25H25F3N8O2/c1-38-22-11-20(30-14-31-22)33-24(37)36-17-6-9-34(13-17)19-3-2-18(32-23(19)36)15-4-7-29-21(10-15)35-8-5-16(12-35)25(26,27)28/h2-4,7,10-11,14,16-17H,5-6,8-9,12-13H2,1H3,(H,30,31,33,37)/t16?,17-/m0/s1
InChIKeyPLUVCPNBZBTCHO-DJNXLDHESA-N
MW526.52 g/mol
LogP3.96
Rot. Bonds4

About (9S)-N-(6-methoxypyrimidin-4-yl)-5-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-N-(6-methoxypyrimidin-4-yl)-5-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 130433451) has the molecular formula C25H25F3N8O2 and a molecular weight of 526.52 g/mol. Its IUPAC name is (9S)-N-(6-methoxypyrimidin-4-yl)-5-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-(6-methoxypyrimidin-4-yl)-5-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID130433451
Molecular FormulaC25H25F3N8O2
Molecular Weight526.52 g/mol
Exact Mass526.21
IUPAC Name(9S)-N-(6-methoxypyrimidin-4-yl)-5-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCOc1cc(NC(=O)N2c3nc(-c4ccnc(N5CCC(C(F)(F)F)C5)c4)ccc3N3CC[C@H]2C3)ncn1
InChIInChI=1S/C25H25F3N8O2/c1-38-22-11-20(30-14-31-22)33-24(37)36-17-6-9-34(13-17)19-3-2-18(32-23(19)36)15-4-7-29-21(10-15)35-8-5-16(12-35)25(26,27)28/h2-4,7,10-11,14,16-17H,5-6,8-9,12-13H2,1H3,(H,30,31,33,37)/t16?,17-/m0/s1
InChIKeyPLUVCPNBZBTCHO-DJNXLDHESA-N
XLogP3.96
TPSA99.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.52
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (9S)-N-(6-methoxypyrimidin-4-yl)-5-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-N-(6-methoxypyrimidin-4-yl)-5-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-N-(6-methoxypyrimidin-4-yl)-5-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 130433451) is (9S)-N-(6-methoxypyrimidin-4-yl)-5-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-N-(6-methoxypyrimidin-4-yl)-5-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-N-(6-methoxypyrimidin-4-yl)-5-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is COc1cc(NC(=O)N2c3nc(-c4ccnc(N5CCC(C(F)(F)F)C5)c4)ccc3N3CC[C@H]2C3)ncn1.
What is the InChIKey of (9S)-N-(6-methoxypyrimidin-4-yl)-5-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is PLUVCPNBZBTCHO-DJNXLDHESA-N. The full InChI is InChI=1S/C25H25F3N8O2/c1-38-22-11-20(30-14-31-22)33-24(37)36-17-6-9-34(13-17)19-3-2-18(32-23(19)36)15-4-7-29-21(10-15)35-8-5-16(12-35)25(26,27)28/h2-4,7,10-11,14,16-17H,5-6,8-9,12-13H2,1H3,(H,30,31,33,37)/t16?,17-/m0/s1.
What are the key properties of (9S)-N-(6-methoxypyrimidin-4-yl)-5-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-N-(6-methoxypyrimidin-4-yl)-5-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 526.52 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-(6-methoxypyrimidin-4-yl)-5-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 130433451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).