[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(1-hydroxycyclopropyl)methanone;3-[4-[5-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-fluoro-4-methylphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol

C47H53Cl2F5N14O3 — CID 87416511

IUPAC[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(1-hydroxycyclopropyl)methanone;3-[4-[5-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-fluoro-4-methylphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol
SMILESCc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(=O)C5(O)CC5)CC4)cc3F)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C4CCN(CC(O)C(F)(F)F)CC4)c(F)cc3C)ncc2Cl)n[nH]1
InChIInChI=1S/C24H27ClFN7O2.C23H26ClF4N7O/c1-13-9-19(28-23-27-12-17(25)21(30-23)29-20-10-14(2)31-32-20)18(26)11-16(13)15-3-7-33(8-4-15)22(34)24(35)5-6-24;1-12-7-17(25)15(14-3-5-35(6-4-14)11-19(36)23(26,27)28)9-18(12)30-22-29-10-16(24)21(32-22)31-20-8-13(2)33-34-20/h9-12,15,35H,3-8H2,1-2H3,(H3,27,28,29,30,31,32);7-10,14,19,36H,3-6,11H2,1-2H3,(H3,29,30,31,32,33,34)
InChIKeyVXOKSRHMJXUTQE-UHFFFAOYSA-N
MW1027.93 g/mol
LogP9.53
Rot. Bonds13

About [4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(1-hydroxycyclopropyl)methanone;3-[4-[5-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-fluoro-4-methylphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol

[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(1-hydroxycyclopropyl)methanone;3-[4-[5-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-fluoro-4-methylphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 87416511) has the molecular formula C47H53Cl2F5N14O3 and a molecular weight of 1027.93 g/mol. Its IUPAC name is [4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(1-hydroxycyclopropyl)methanone;3-[4-[5-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-fluoro-4-methylphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(1-hydroxycyclopropyl)methanone;3-[4-[5-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-fluoro-4-methylphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol
PubChem CID87416511
Molecular FormulaC47H53Cl2F5N14O3
Molecular Weight1027.93 g/mol
Exact Mass1026.37
IUPAC Name[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(1-hydroxycyclopropyl)methanone;3-[4-[5-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-fluoro-4-methylphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol
SMILESCc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(=O)C5(O)CC5)CC4)cc3F)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C4CCN(CC(O)C(F)(F)F)CC4)c(F)cc3C)ncc2Cl)n[nH]1
InChIInChI=1S/C24H27ClFN7O2.C23H26ClF4N7O/c1-13-9-19(28-23-27-12-17(25)21(30-23)29-20-10-14(2)31-32-20)18(26)11-16(13)15-3-7-33(8-4-15)22(34)24(35)5-6-24;1-12-7-17(25)15(14-3-5-35(6-4-14)11-19(36)23(26,27)28)9-18(12)30-22-29-10-16(24)21(32-22)31-20-8-13(2)33-34-20/h9-12,15,35H,3-8H2,1-2H3,(H3,27,28,29,30,31,32);7-10,14,19,36H,3-6,11H2,1-2H3,(H3,29,30,31,32,33,34)
InChIKeyVXOKSRHMJXUTQE-UHFFFAOYSA-N
XLogP9.53
TPSA221.05 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001027.93
LogP ≤ 59.53
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze [4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(1-hydroxycyclopropyl)methanone;3-[4-[5-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-fluoro-4-methylphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(1-hydroxycyclopropyl)methanone;3-[4-[5-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-fluoro-4-methylphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of [4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(1-hydroxycyclopropyl)methanone;3-[4-[5-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-fluoro-4-methylphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol (CID 87416511) is [4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(1-hydroxycyclopropyl)methanone;3-[4-[5-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-fluoro-4-methylphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for [4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(1-hydroxycyclopropyl)methanone;3-[4-[5-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-fluoro-4-methylphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for [4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(1-hydroxycyclopropyl)methanone;3-[4-[5-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-fluoro-4-methylphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol is Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(=O)C5(O)CC5)CC4)cc3F)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C4CCN(CC(O)C(F)(F)F)CC4)c(F)cc3C)ncc2Cl)n[nH]1.
What is the InChIKey of [4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(1-hydroxycyclopropyl)methanone;3-[4-[5-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-fluoro-4-methylphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is VXOKSRHMJXUTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN7O2.C23H26ClF4N7O/c1-13-9-19(28-23-27-12-17(25)21(30-23)29-20-10-14(2)31-32-20)18(26)11-16(13)15-3-7-33(8-4-15)22(34)24(35)5-6-24;1-12-7-17(25)15(14-3-5-35(6-4-14)11-19(36)23(26,27)28)9-18(12)30-22-29-10-16(24)21(32-22)31-20-8-13(2)33-34-20/h9-12,15,35H,3-8H2,1-2H3,(H3,27,28,29,30,31,32);7-10,14,19,36H,3-6,11H2,1-2H3,(H3,29,30,31,32,33,34).
What are the key properties of [4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(1-hydroxycyclopropyl)methanone;3-[4-[5-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-fluoro-4-methylphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol?
[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(1-hydroxycyclopropyl)methanone;3-[4-[5-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-fluoro-4-methylphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 1027.93 g/mol, XLogP of 9.53, 13 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(1-hydroxycyclopropyl)methanone;3-[4-[5-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-fluoro-4-methylphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 87416511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).