N-(2-aminoethyl)-6-[4-(3,4-dihydropyrazole-2-carbonyl)-3-fluoropiperidin-1-yl]pyrimidine-4-carboxamide;1,3-difluorobenzene

C22H26F3N7O2 — CID 153366871

About N-(2-aminoethyl)-6-[4-(3,4-dihydropyrazole-2-carbonyl)-3-fluoropiperidin-1-yl]pyrimidine-4-carboxamide;1,3-difluorobenzene

N-(2-aminoethyl)-6-[4-(3,4-dihydropyrazole-2-carbonyl)-3-fluoropiperidin-1-yl]pyrimidine-4-carboxamide;1,3-difluorobenzene (PubChem CID 153366871) has the molecular formula C22H26F3N7O2 and a molecular weight of 477.49 g/mol. Its IUPAC name is N-(2-aminoethyl)-6-[4-(3,4-dihydropyrazole-2-carbonyl)-3-fluoropiperidin-1-yl]pyrimidine-4-carboxamide;1,3-difluorobenzene.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-6-[4-(3,4-dihydropyrazole-2-carbonyl)-3-fluoropiperidin-1-yl]pyrimidine-4-carboxamide;1,3-difluorobenzene
• PubChem CID: 153366871
• Molecular Formula: C22H26F3N7O2
• Molecular Weight: 477.49 g/mol
• Exact Mass: 477.21
• IUPAC Name: N-(2-aminoethyl)-6-[4-(3,4-dihydropyrazole-2-carbonyl)-3-fluoropiperidin-1-yl]pyrimidine-4-carboxamide;1,3-difluorobenzene
• SMILES: Fc1cccc(F)c1.NCCNC(=O)c1cc(N2CCC(C(=O)N3CCC=N3)C(F)C2)ncn1
• InChI: InChI=1S/C16H22FN7O2.C6H4F2/c17-12-9-23(7-2-11(12)16(26)24-6-1-4-22-24)14-8-13(20-10-21-14)15(25)19-5-3-18;7-5-2-1-3-6(8)4-5/h4,8,10-12H,1-3,5-7,9,18H2,(H,19,25);1-4H
• InChIKey: XUNJZDACHZBQFB-UHFFFAOYSA-N
• XLogP: 1.51
• TPSA: 116.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.49
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-6-[4-(3,4-dihydropyrazole-2-carbonyl)-3-fluoropiperidin-1-yl]pyrimidine-4-carboxamide;1,3-difluorobenzene?

The IUPAC name of N-(2-aminoethyl)-6-[4-(3,4-dihydropyrazole-2-carbonyl)-3-fluoropiperidin-1-yl]pyrimidine-4-carboxamide;1,3-difluorobenzene (CID 153366871) is N-(2-aminoethyl)-6-[4-(3,4-dihydropyrazole-2-carbonyl)-3-fluoropiperidin-1-yl]pyrimidine-4-carboxamide;1,3-difluorobenzene.

What is the SMILES notation for N-(2-aminoethyl)-6-[4-(3,4-dihydropyrazole-2-carbonyl)-3-fluoropiperidin-1-yl]pyrimidine-4-carboxamide;1,3-difluorobenzene?

The canonical SMILES for N-(2-aminoethyl)-6-[4-(3,4-dihydropyrazole-2-carbonyl)-3-fluoropiperidin-1-yl]pyrimidine-4-carboxamide;1,3-difluorobenzene is Fc1cccc(F)c1.NCCNC(=O)c1cc(N2CCC(C(=O)N3CCC=N3)C(F)C2)ncn1.

What is the InChIKey of N-(2-aminoethyl)-6-[4-(3,4-dihydropyrazole-2-carbonyl)-3-fluoropiperidin-1-yl]pyrimidine-4-carboxamide;1,3-difluorobenzene?

The InChIKey is XUNJZDACHZBQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN7O2.C6H4F2/c17-12-9-23(7-2-11(12)16(26)24-6-1-4-22-24)14-8-13(20-10-21-14)15(25)19-5-3-18;7-5-2-1-3-6(8)4-5/h4,8,10-12H,1-3,5-7,9,18H2,(H,19,25);1-4H.

What are the key properties of N-(2-aminoethyl)-6-[4-(3,4-dihydropyrazole-2-carbonyl)-3-fluoropiperidin-1-yl]pyrimidine-4-carboxamide;1,3-difluorobenzene?

N-(2-aminoethyl)-6-[4-(3,4-dihydropyrazole-2-carbonyl)-3-fluoropiperidin-1-yl]pyrimidine-4-carboxamide;1,3-difluorobenzene has a molecular weight of 477.49 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-6-[4-(3,4-dihydropyrazole-2-carbonyl)-3-fluoropiperidin-1-yl]pyrimidine-4-carboxamide;1,3-difluorobenzene is sourced from PubChem (CID 153366871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).