ethyl 1-[6-[[1-(cyclopropylmethyl)-3-[4-(difluoromethyl)phenyl]-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate

C27H29F2N7O2 — CID 134440573

About ethyl 1-[6-[[1-(cyclopropylmethyl)-3-[4-(difluoromethyl)phenyl]-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate

ethyl 1-[6-[[1-(cyclopropylmethyl)-3-[4-(difluoromethyl)phenyl]-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 134440573) has the molecular formula C27H29F2N7O2 and a molecular weight of 521.57 g/mol. Its IUPAC name is ethyl 1-[6-[[1-(cyclopropylmethyl)-3-[4-(difluoromethyl)phenyl]-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[6-[[1-(cyclopropylmethyl)-3-[4-(difluoromethyl)phenyl]-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
• PubChem CID: 134440573
• Molecular Formula: C27H29F2N7O2
• Molecular Weight: 521.57 g/mol
• Exact Mass: 521.24
• IUPAC Name: ethyl 1-[6-[[1-(cyclopropylmethyl)-3-[4-(difluoromethyl)phenyl]-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
• SMILES: CCOC(=O)c1c(C)nn(-c2cc(Nc3c(C)c(-c4ccc(C(F)F)cc4)nn3CC3CC3)ncn2)c1C
• InChI: InChI=1S/C27H29F2N7O2/c1-5-38-27(37)23-16(3)33-36(17(23)4)22-12-21(30-14-31-22)32-26-15(2)24(34-35(26)13-18-6-7-18)19-8-10-20(11-9-19)25(28)29/h8-12,14,18,25H,5-7,13H2,1-4H3,(H,30,31,32)
• InChIKey: XPNQHCBDMPXFHD-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 99.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.57
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-[[1-(cyclopropylmethyl)-3-[4-(difluoromethyl)phenyl]-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?

The IUPAC name of ethyl 1-[6-[[1-(cyclopropylmethyl)-3-[4-(difluoromethyl)phenyl]-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate (CID 134440573) is ethyl 1-[6-[[1-(cyclopropylmethyl)-3-[4-(difluoromethyl)phenyl]-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate.

What is the SMILES notation for ethyl 1-[6-[[1-(cyclopropylmethyl)-3-[4-(difluoromethyl)phenyl]-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?

The canonical SMILES for ethyl 1-[6-[[1-(cyclopropylmethyl)-3-[4-(difluoromethyl)phenyl]-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(-c2cc(Nc3c(C)c(-c4ccc(C(F)F)cc4)nn3CC3CC3)ncn2)c1C.

What is the InChIKey of ethyl 1-[6-[[1-(cyclopropylmethyl)-3-[4-(difluoromethyl)phenyl]-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?

The InChIKey is XPNQHCBDMPXFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N7O2/c1-5-38-27(37)23-16(3)33-36(17(23)4)22-12-21(30-14-31-22)32-26-15(2)24(34-35(26)13-18-6-7-18)19-8-10-20(11-9-19)25(28)29/h8-12,14,18,25H,5-7,13H2,1-4H3,(H,30,31,32).

What are the key properties of ethyl 1-[6-[[1-(cyclopropylmethyl)-3-[4-(difluoromethyl)phenyl]-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?

ethyl 1-[6-[[1-(cyclopropylmethyl)-3-[4-(difluoromethyl)phenyl]-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 521.57 g/mol, XLogP of 5.72, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[6-[[1-(cyclopropylmethyl)-3-[4-(difluoromethyl)phenyl]-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 134440573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).