1-[2-chloro-3-[(2R,3R)-2-[[1-(2-chlorophenyl)-2-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-yl]amino]-3-hydroxycyclobutyl]phenyl]-4-[[(1R,2R)-2-hydroxycyclobutyl]amino]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one

C36H26Cl2F6N8O4 — CID 154933517

IUPAC1-[2-chloro-3-[(2R,3R)-2-[[1-(2-chlorophenyl)-2-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-yl]amino]-3-hydroxycyclobutyl]phenyl]-4-[[(1R,2R)-2-hydroxycyclobutyl]amino]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one
SMILESO=c1nc(N[C@@H]2C(c3cccc(-n4c(=O)nc(N[C@@H]5CC[C@H]5O)c5ccc(C(F)(F)F)nc54)c3Cl)C[C@H]2O)c2ccc(C(F)(F)F)nc2n1-c1ccccc1Cl
InChIInChI=1S/C36H26Cl2F6N8O4/c37-19-5-1-2-6-21(19)51-31-17(9-13-25(46-31)35(39,40)41)30(50-33(51)55)48-28-18(14-24(28)54)15-4-3-7-22(27(15)38)52-32-16(8-12-26(47-32)36(42,43)44)29(49-34(52)56)45-20-10-11-23(20)53/h1-9,12-13,18,20,23-24,28,53-54H,10-11,14H2,(H,45,49,56)(H,48,50,55)/t18?,20-,23-,24-,28-/m1/s1
InChIKeyOQUUWHHBKADOJU-KLKOTTIZSA-N
MW819.55 g/mol
LogP6.48
Rot. Bonds7

About 1-[2-chloro-3-[(2R,3R)-2-[[1-(2-chlorophenyl)-2-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-yl]amino]-3-hydroxycyclobutyl]phenyl]-4-[[(1R,2R)-2-hydroxycyclobutyl]amino]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one

1-[2-chloro-3-[(2R,3R)-2-[[1-(2-chlorophenyl)-2-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-yl]amino]-3-hydroxycyclobutyl]phenyl]-4-[[(1R,2R)-2-hydroxycyclobutyl]amino]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 154933517) has the molecular formula C36H26Cl2F6N8O4 and a molecular weight of 819.55 g/mol. Its IUPAC name is 1-[2-chloro-3-[(2R,3R)-2-[[1-(2-chlorophenyl)-2-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-yl]amino]-3-hydroxycyclobutyl]phenyl]-4-[[(1R,2R)-2-hydroxycyclobutyl]amino]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-[2-chloro-3-[(2R,3R)-2-[[1-(2-chlorophenyl)-2-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-yl]amino]-3-hydroxycyclobutyl]phenyl]-4-[[(1R,2R)-2-hydroxycyclobutyl]amino]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one
PubChem CID154933517
Molecular FormulaC36H26Cl2F6N8O4
Molecular Weight819.55 g/mol
Exact Mass818.14
IUPAC Name1-[2-chloro-3-[(2R,3R)-2-[[1-(2-chlorophenyl)-2-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-yl]amino]-3-hydroxycyclobutyl]phenyl]-4-[[(1R,2R)-2-hydroxycyclobutyl]amino]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one
SMILESO=c1nc(N[C@@H]2C(c3cccc(-n4c(=O)nc(N[C@@H]5CC[C@H]5O)c5ccc(C(F)(F)F)nc54)c3Cl)C[C@H]2O)c2ccc(C(F)(F)F)nc2n1-c1ccccc1Cl
InChIInChI=1S/C36H26Cl2F6N8O4/c37-19-5-1-2-6-21(19)51-31-17(9-13-25(46-31)35(39,40)41)30(50-33(51)55)48-28-18(14-24(28)54)15-4-3-7-22(27(15)38)52-32-16(8-12-26(47-32)36(42,43)44)29(49-34(52)56)45-20-10-11-23(20)53/h1-9,12-13,18,20,23-24,28,53-54H,10-11,14H2,(H,45,49,56)(H,48,50,55)/t18?,20-,23-,24-,28-/m1/s1
InChIKeyOQUUWHHBKADOJU-KLKOTTIZSA-N
XLogP6.48
TPSA160.08 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.55
LogP ≤ 56.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 1-[2-chloro-3-[(2R,3R)-2-[[1-(2-chlorophenyl)-2-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-yl]amino]-3-hydroxycyclobutyl]phenyl]-4-[[(1R,2R)-2-hydroxycyclobutyl]amino]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one with MolForge

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Related Compounds

1-(2-chlorophenyl)-4-(cyclopropylmethylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one
CID 148514727
4-[[4-[2-chloro-3-[4-[(3-methoxycyclobutyl)amino]-2-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-1-yl]phenyl]oxetan-2-yl]methylamino]-1-(2-chlorophenyl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one
CID 154933663
1-(2-chlorophenyl)-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one
CID 156541994
1-(2-chlorophenyl)-4-(3-hydroxypyrrolidin-1-yl)-7-(trifluoromethyl)-1,8-naphthyridin-2-one
CID 162518372
1-(2-methylphenyl)-4-(trideuteriomethylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one
CID 156514235
5-(2-chlorophenyl)-7-(trifluoromethyl)-3H-imidazo[4,5-c][1,8]naphthyridin-4-one
CID 167150763
5-(2-chlorophenyl)-7-(trifluoromethyl)-[1,3]oxazolo[5,4-c][1,8]naphthyridin-4-one
CID 164562834
1-(2-aminoethyl)-5-(2-chlorophenyl)-7-(trifluoromethyl)imidazo[4,5-c][1,8]naphthyridin-4-one
CID 167150706
1-(2-chloro-3-pyridinyl)-4-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one
CID 161378012
1-(2-chlorophenyl)-4-[[(2R)-1-hydroxypropan-2-yl]amino]-7-methylpyrido[2,3-d]pyrimidin-2-one
CID 158418655
7-chloro-1-(2-chlorophenyl)-4-[(3R)-3-hydroxypyrrolidin-1-yl]-1,8-naphthyridin-2-one
CID 175328918
6-chloro-1-(2-chlorophenyl)-4-(cyclopropylmethylamino)-7-(trifluoromethyl)quinazolin-2-one
CID 150054326

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-3-[(2R,3R)-2-[[1-(2-chlorophenyl)-2-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-yl]amino]-3-hydroxycyclobutyl]phenyl]-4-[[(1R,2R)-2-hydroxycyclobutyl]amino]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 1-[2-chloro-3-[(2R,3R)-2-[[1-(2-chlorophenyl)-2-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-yl]amino]-3-hydroxycyclobutyl]phenyl]-4-[[(1R,2R)-2-hydroxycyclobutyl]amino]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one (CID 154933517) is 1-[2-chloro-3-[(2R,3R)-2-[[1-(2-chlorophenyl)-2-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-yl]amino]-3-hydroxycyclobutyl]phenyl]-4-[[(1R,2R)-2-hydroxycyclobutyl]amino]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 1-[2-chloro-3-[(2R,3R)-2-[[1-(2-chlorophenyl)-2-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-yl]amino]-3-hydroxycyclobutyl]phenyl]-4-[[(1R,2R)-2-hydroxycyclobutyl]amino]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 1-[2-chloro-3-[(2R,3R)-2-[[1-(2-chlorophenyl)-2-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-yl]amino]-3-hydroxycyclobutyl]phenyl]-4-[[(1R,2R)-2-hydroxycyclobutyl]amino]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one is O=c1nc(N[C@@H]2C(c3cccc(-n4c(=O)nc(N[C@@H]5CC[C@H]5O)c5ccc(C(F)(F)F)nc54)c3Cl)C[C@H]2O)c2ccc(C(F)(F)F)nc2n1-c1ccccc1Cl.
What is the InChIKey of 1-[2-chloro-3-[(2R,3R)-2-[[1-(2-chlorophenyl)-2-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-yl]amino]-3-hydroxycyclobutyl]phenyl]-4-[[(1R,2R)-2-hydroxycyclobutyl]amino]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is OQUUWHHBKADOJU-KLKOTTIZSA-N. The full InChI is InChI=1S/C36H26Cl2F6N8O4/c37-19-5-1-2-6-21(19)51-31-17(9-13-25(46-31)35(39,40)41)30(50-33(51)55)48-28-18(14-24(28)54)15-4-3-7-22(27(15)38)52-32-16(8-12-26(47-32)36(42,43)44)29(49-34(52)56)45-20-10-11-23(20)53/h1-9,12-13,18,20,23-24,28,53-54H,10-11,14H2,(H,45,49,56)(H,48,50,55)/t18?,20-,23-,24-,28-/m1/s1.
What are the key properties of 1-[2-chloro-3-[(2R,3R)-2-[[1-(2-chlorophenyl)-2-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-yl]amino]-3-hydroxycyclobutyl]phenyl]-4-[[(1R,2R)-2-hydroxycyclobutyl]amino]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one?
1-[2-chloro-3-[(2R,3R)-2-[[1-(2-chlorophenyl)-2-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-yl]amino]-3-hydroxycyclobutyl]phenyl]-4-[[(1R,2R)-2-hydroxycyclobutyl]amino]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 819.55 g/mol, XLogP of 6.48, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-3-[(2R,3R)-2-[[1-(2-chlorophenyl)-2-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-yl]amino]-3-hydroxycyclobutyl]phenyl]-4-[[(1R,2R)-2-hydroxycyclobutyl]amino]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 154933517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).