[2-chloro-3-(trifluoromethyl)phenyl]-[4-pyrazolidin-3-yl-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone

C19H16ClF6N5O — CID 118797828

IUPAC[2-chloro-3-(trifluoromethyl)phenyl]-[4-pyrazolidin-3-yl-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1Cl)N1CCc2c(nc(C(F)(F)F)nc2C2CCNN2)C1
InChIInChI=1S/C19H16ClF6N5O/c20-14-10(2-1-3-11(14)18(21,22)23)16(32)31-7-5-9-13(8-31)28-17(19(24,25)26)29-15(9)12-4-6-27-30-12/h1-3,12,27,30H,4-8H2
InChIKeyAIOJMPXCSFJKAH-UHFFFAOYSA-N
MW479.81 g/mol
LogP3.91
Rot. Bonds2

About [2-chloro-3-(trifluoromethyl)phenyl]-[4-pyrazolidin-3-yl-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone

[2-chloro-3-(trifluoromethyl)phenyl]-[4-pyrazolidin-3-yl-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone (PubChem CID 118797828) has the molecular formula C19H16ClF6N5O and a molecular weight of 479.81 g/mol. Its IUPAC name is [2-chloro-3-(trifluoromethyl)phenyl]-[4-pyrazolidin-3-yl-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone.

Molecular Properties

Compound Name[2-chloro-3-(trifluoromethyl)phenyl]-[4-pyrazolidin-3-yl-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
PubChem CID118797828
Molecular FormulaC19H16ClF6N5O
Molecular Weight479.81 g/mol
Exact Mass479.09
IUPAC Name[2-chloro-3-(trifluoromethyl)phenyl]-[4-pyrazolidin-3-yl-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1Cl)N1CCc2c(nc(C(F)(F)F)nc2C2CCNN2)C1
InChIInChI=1S/C19H16ClF6N5O/c20-14-10(2-1-3-11(14)18(21,22)23)16(32)31-7-5-9-13(8-31)28-17(19(24,25)26)29-15(9)12-4-6-27-30-12/h1-3,12,27,30H,4-8H2
InChIKeyAIOJMPXCSFJKAH-UHFFFAOYSA-N
XLogP3.91
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.81
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-chloro-3-(trifluoromethyl)phenyl]-(3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)methanone
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CID 152793936
[2-chloro-3-(trifluoromethyl)phenyl]-(2-methyl-3-pyrimidin-5-yl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl)methanone
CID 90408755
[2-chloro-3-(trifluoromethyl)phenyl]-[2-methyl-4-(1,3-thiazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 86282223
[2-chloro-3-(trifluoromethyl)phenyl]-[4-(1-methylpyrazol-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 86281677
4-[2-chloro-3-(trifluoromethyl)benzoyl]-1-(oxolan-2-ylmethyl)piperazin-2-one
CID 25270801
[2-chloro-3-(trifluoromethyl)phenyl]-[3-[(4-fluorophenyl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone
CID 172846597
[4-(benzotriazol-1-yloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone
CID 90407553
[5-amino-4-(pyrimidin-2-ylamino)-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone
CID 129153070
[2-chloro-3-(trifluoromethyl)phenyl]-morpholin-4-ylmethanone
CID 164892562
[5-amino-4-[(4-ethylpyrimidin-2-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone
CID 134547348
[4-[amino-(4-fluorophenyl)methylidene]-3-methyliminopiperidin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone
CID 148767349

Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[4-pyrazolidin-3-yl-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
The IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[4-pyrazolidin-3-yl-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone (CID 118797828) is [2-chloro-3-(trifluoromethyl)phenyl]-[4-pyrazolidin-3-yl-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone.
What is the SMILES notation for [2-chloro-3-(trifluoromethyl)phenyl]-[4-pyrazolidin-3-yl-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
The canonical SMILES for [2-chloro-3-(trifluoromethyl)phenyl]-[4-pyrazolidin-3-yl-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone is O=C(c1cccc(C(F)(F)F)c1Cl)N1CCc2c(nc(C(F)(F)F)nc2C2CCNN2)C1.
What is the InChIKey of [2-chloro-3-(trifluoromethyl)phenyl]-[4-pyrazolidin-3-yl-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
The InChIKey is AIOJMPXCSFJKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF6N5O/c20-14-10(2-1-3-11(14)18(21,22)23)16(32)31-7-5-9-13(8-31)28-17(19(24,25)26)29-15(9)12-4-6-27-30-12/h1-3,12,27,30H,4-8H2.
What are the key properties of [2-chloro-3-(trifluoromethyl)phenyl]-[4-pyrazolidin-3-yl-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
[2-chloro-3-(trifluoromethyl)phenyl]-[4-pyrazolidin-3-yl-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone has a molecular weight of 479.81 g/mol, XLogP of 3.91, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-(trifluoromethyl)phenyl]-[4-pyrazolidin-3-yl-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone is sourced from PubChem (CID 118797828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).