5-(4-chloro-2-fluorophenyl)-7-[(3R)-4,4-difluoro-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-methyl-3H-pyrido[4,3-d]pyrimidin-4-one

C23H20ClF3N6O — CID 176767348

IUPAC5-(4-chloro-2-fluorophenyl)-7-[(3R)-4,4-difluoro-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-methyl-3H-pyrido[4,3-d]pyrimidin-4-one
SMILESCc1nc2cc(N3CCC(F)(F)[C@H](c4cnn(C)c4)C3)nc(-c3ccc(Cl)cc3F)c2c(=O)[nH]1
InChIInChI=1S/C23H20ClF3N6O/c1-12-29-18-8-19(33-6-5-23(26,27)16(11-33)13-9-28-32(2)10-13)31-21(20(18)22(34)30-12)15-4-3-14(24)7-17(15)25/h3-4,7-10,16H,5-6,11H2,1-2H3,(H,29,30,34)/t16-/m0/s1
InChIKeyYCOJHDNQZIEFCA-INIZCTEOSA-N
MW488.90 g/mol
LogP4.45
Rot. Bonds3

About 5-(4-chloro-2-fluorophenyl)-7-[(3R)-4,4-difluoro-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-methyl-3H-pyrido[4,3-d]pyrimidin-4-one

5-(4-chloro-2-fluorophenyl)-7-[(3R)-4,4-difluoro-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-methyl-3H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 176767348) has the molecular formula C23H20ClF3N6O and a molecular weight of 488.90 g/mol. Its IUPAC name is 5-(4-chloro-2-fluorophenyl)-7-[(3R)-4,4-difluoro-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-methyl-3H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-chloro-2-fluorophenyl)-7-[(3R)-4,4-difluoro-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-methyl-3H-pyrido[4,3-d]pyrimidin-4-one
PubChem CID176767348
Molecular FormulaC23H20ClF3N6O
Molecular Weight488.90 g/mol
Exact Mass488.13
IUPAC Name5-(4-chloro-2-fluorophenyl)-7-[(3R)-4,4-difluoro-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-methyl-3H-pyrido[4,3-d]pyrimidin-4-one
SMILESCc1nc2cc(N3CCC(F)(F)[C@H](c4cnn(C)c4)C3)nc(-c3ccc(Cl)cc3F)c2c(=O)[nH]1
InChIInChI=1S/C23H20ClF3N6O/c1-12-29-18-8-19(33-6-5-23(26,27)16(11-33)13-9-28-32(2)10-13)31-21(20(18)22(34)30-12)15-4-3-14(24)7-17(15)25/h3-4,7-10,16H,5-6,11H2,1-2H3,(H,29,30,34)/t16-/m0/s1
InChIKeyYCOJHDNQZIEFCA-INIZCTEOSA-N
XLogP4.45
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.90
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(4-chloro-2-fluorophenyl)-7-[(3R)-4,4-difluoro-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-methyl-3H-pyrido[4,3-d]pyrimidin-4-one with MolForge

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Related Compounds

5-(4-chloro-2-fluorophenyl)-7-[4,4-difluoro-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-2,3-dimethylpyrido[4,3-d]pyrimidin-4-one
CID 166830801
5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(3S)-3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]pyrido[4,3-d]pyrimidin-4-one
CID 166830804
4-(4-chloro-2-fluorophenyl)-2-[(3R)-4,4-difluoro-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-6,7-dimethylpteridine
CID 157044492
5-(4-chloro-2-fluorophenyl)-2-methyl-7-[2-[2-(trifluoromethyl)-4-pyridinyl]morpholin-4-yl]-3H-pyrido[4,3-d]pyrimidin-4-one
CID 176767379
5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[2-methyl-6-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrido[4,3-d]pyrimidin-4-one
CID 166830352
5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(2S)-2-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]morpholin-4-yl]pyrido[4,3-d]pyrimidin-4-one
CID 166830728
13-(4-chloro-2-fluorophenyl)-4,4-difluoro-11-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one
CID 177151814
(2R)-4-[5-(4-chloro-2-fluorophenyl)-1,6-naphthyridin-7-yl]-2-(1-methylpyrazol-4-yl)morpholine
CID 157044906
5-(4-chloro-2,5-difluorophenyl)-2,3-dimethyl-7-[(2R)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrido[4,3-d]pyrimidin-4-one
CID 166830504
5-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-7-[(2R)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrido[4,3-d]pyrimidin-4-one
CID 166830777
5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(3S)-3-(1-methylimidazol-2-yl)pyrrolidin-1-yl]pyrido[4,3-d]pyrimidin-4-one
CID 166830876
4-(4-chloro-2-fluorophenyl)-6-[(2S)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-propyl-3H-pyrrolo[3,4-c]pyridin-1-one
CID 174185344

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-2-fluorophenyl)-7-[(3R)-4,4-difluoro-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-methyl-3H-pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-chloro-2-fluorophenyl)-7-[(3R)-4,4-difluoro-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-methyl-3H-pyrido[4,3-d]pyrimidin-4-one (CID 176767348) is 5-(4-chloro-2-fluorophenyl)-7-[(3R)-4,4-difluoro-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-methyl-3H-pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-chloro-2-fluorophenyl)-7-[(3R)-4,4-difluoro-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-methyl-3H-pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-chloro-2-fluorophenyl)-7-[(3R)-4,4-difluoro-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-methyl-3H-pyrido[4,3-d]pyrimidin-4-one is Cc1nc2cc(N3CCC(F)(F)[C@H](c4cnn(C)c4)C3)nc(-c3ccc(Cl)cc3F)c2c(=O)[nH]1.
What is the InChIKey of 5-(4-chloro-2-fluorophenyl)-7-[(3R)-4,4-difluoro-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-methyl-3H-pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is YCOJHDNQZIEFCA-INIZCTEOSA-N. The full InChI is InChI=1S/C23H20ClF3N6O/c1-12-29-18-8-19(33-6-5-23(26,27)16(11-33)13-9-28-32(2)10-13)31-21(20(18)22(34)30-12)15-4-3-14(24)7-17(15)25/h3-4,7-10,16H,5-6,11H2,1-2H3,(H,29,30,34)/t16-/m0/s1.
What are the key properties of 5-(4-chloro-2-fluorophenyl)-7-[(3R)-4,4-difluoro-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-methyl-3H-pyrido[4,3-d]pyrimidin-4-one?
5-(4-chloro-2-fluorophenyl)-7-[(3R)-4,4-difluoro-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-methyl-3H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 488.90 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-2-fluorophenyl)-7-[(3R)-4,4-difluoro-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-methyl-3H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 176767348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).