(1R,9S)-5-(pyrrolidin-1-ylmethyl)-11-[2-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C21H24F3N5O — CID 172669331

IUPAC(1R,9S)-5-(pyrrolidin-1-ylmethyl)-11-[2-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1c(CN2CCCC2)ccc2n1C[C@H]1C[C@@H]2CN(c2ccnc(C(F)(F)F)n2)C1
InChIInChI=1S/C21H24F3N5O/c22-21(23,24)20-25-6-5-18(26-20)28-10-14-9-16(13-28)17-4-3-15(19(30)29(17)11-14)12-27-7-1-2-8-27/h3-6,14,16H,1-2,7-13H2/t14-,16+/m0/s1
InChIKeyDKCMURSDGJGTHB-GOEBONIOSA-N
MW419.45 g/mol
LogP2.88
Rot. Bonds3

About (1R,9S)-5-(pyrrolidin-1-ylmethyl)-11-[2-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-5-(pyrrolidin-1-ylmethyl)-11-[2-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 172669331) has the molecular formula C21H24F3N5O and a molecular weight of 419.45 g/mol. Its IUPAC name is (1R,9S)-5-(pyrrolidin-1-ylmethyl)-11-[2-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-5-(pyrrolidin-1-ylmethyl)-11-[2-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID172669331
Molecular FormulaC21H24F3N5O
Molecular Weight419.45 g/mol
Exact Mass419.19
IUPAC Name(1R,9S)-5-(pyrrolidin-1-ylmethyl)-11-[2-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1c(CN2CCCC2)ccc2n1C[C@H]1C[C@@H]2CN(c2ccnc(C(F)(F)F)n2)C1
InChIInChI=1S/C21H24F3N5O/c22-21(23,24)20-25-6-5-18(26-20)28-10-14-9-16(13-28)17-4-3-15(19(30)29(17)11-14)12-27-7-1-2-8-27/h3-6,14,16H,1-2,7-13H2/t14-,16+/m0/s1
InChIKeyDKCMURSDGJGTHB-GOEBONIOSA-N
XLogP2.88
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[5,5-difluoro-2-(fluoromethyl)-3-methylpiperidin-1-yl]-(1,3-dimethyl-5-pyrimidin-2-yl-2H-pyridin-4-yl)methanone
CID 145351509
(1S,5S)-3-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one
CID 56916957
11-[4-(3,3,3-Trifluoropropyl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 76440138
11-[2-Methyl-6-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-6-one
CID 146077818
(1R,8S,9S)-11-(5-fluoro-2-pyrimidinyl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one
CID 164688038
(1R,8S,9S)-8-(3-methylbutyl)-11-{[4-methyl-2-(trifluoromethyl)-5-pyrimidinyl]methyl}-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one formate
CID 165424033
(1R,8R,9S)-8-[(dimethylamino)methyl]-11-[4-(trifluoromethyl)-2-pyrimidinyl]-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one
CID 168468226
(1R,8R,9S)-11-(6-amino-4-pyrimidinyl)-8-[(3,3-difluoro-1-pyrrolidinyl)carbonyl]-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one formate
CID 171910962
(1R,8R,9S)-8-[(3,3-difluoro-1-pyrrolidinyl)carbonyl]-11-[4-(methylamino)-2-pyrimidinyl]-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one
CID 171915241
(1S,8R,9R)-8-(3,3-difluoropyrrolidine-1-carbonyl)-11-[4-(methylamino)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172010989
(1R,9S)-11-(5-fluoro-2-pyrimidinyl)-5-(1-methyl-1H-imidazol-2-yl)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one
CID 172421910
(1R,9S)-11-(5-fluoro-2-pyrimidinyl)-5-(1-piperidinylmethyl)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one
CID 172427330

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-(pyrrolidin-1-ylmethyl)-11-[2-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-5-(pyrrolidin-1-ylmethyl)-11-[2-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 172669331) is (1R,9S)-5-(pyrrolidin-1-ylmethyl)-11-[2-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-5-(pyrrolidin-1-ylmethyl)-11-[2-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-5-(pyrrolidin-1-ylmethyl)-11-[2-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1c(CN2CCCC2)ccc2n1C[C@H]1C[C@@H]2CN(c2ccnc(C(F)(F)F)n2)C1.
What is the InChIKey of (1R,9S)-5-(pyrrolidin-1-ylmethyl)-11-[2-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is DKCMURSDGJGTHB-GOEBONIOSA-N. The full InChI is InChI=1S/C21H24F3N5O/c22-21(23,24)20-25-6-5-18(26-20)28-10-14-9-16(13-28)17-4-3-15(19(30)29(17)11-14)12-27-7-1-2-8-27/h3-6,14,16H,1-2,7-13H2/t14-,16+/m0/s1.
What are the key properties of (1R,9S)-5-(pyrrolidin-1-ylmethyl)-11-[2-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-5-(pyrrolidin-1-ylmethyl)-11-[2-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 419.45 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-(pyrrolidin-1-ylmethyl)-11-[2-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 172669331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).