1-[(2S,3R)-1-benzyl-2-phenylazetidin-3-yl]-3-[1-[3-[[4-[5-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)piperidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrazol-1-yl]methyl]phenyl]-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea

C60H62F2N14O3 — CID 137495144

About 1-[(2S,3R)-1-benzyl-2-phenylazetidin-3-yl]-3-[1-[3-[[4-[5-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)piperidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrazol-1-yl]methyl]phenyl]-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea

1-[(2S,3R)-1-benzyl-2-phenylazetidin-3-yl]-3-[1-[3-[[4-[5-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)piperidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrazol-1-yl]methyl]phenyl]-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea (PubChem CID 137495144) has the molecular formula C60H62F2N14O3 and a molecular weight of 1065.25 g/mol. Its IUPAC name is 1-[(2S,3R)-1-benzyl-2-phenylazetidin-3-yl]-3-[1-[3-[[4-[5-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)piperidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrazol-1-yl]methyl]phenyl]-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[(2S,3R)-1-benzyl-2-phenylazetidin-3-yl]-3-[1-[3-[[4-[5-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)piperidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrazol-1-yl]methyl]phenyl]-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea
• PubChem CID: 137495144
• Molecular Formula: C60H62F2N14O3
• Molecular Weight: 1065.25 g/mol
• Exact Mass: 1064.51
• IUPAC Name: 1-[(2S,3R)-1-benzyl-2-phenylazetidin-3-yl]-3-[1-[3-[[4-[5-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)piperidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrazol-1-yl]methyl]phenyl]-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea
• SMILES: COCCN1CCC(c2ccc(F)c(F)c2)C(NC(=O)Nc2c(C)c(-c3cnn(Cc4cccc(-n5nc(-c6cnn(C)c6)c(C)c5NC(=O)N[C@@H]5CN(Cc6ccccc6)[C@H]5c5ccccc5)c4)c3)nn2-c2ccccc2)C1
• InChI: InChI=1S/C60H62F2N14O3/c1-39-54(45-31-63-71(3)35-45)70-76(58(39)68-60(78)66-53-38-73(33-41-15-8-5-9-16-41)56(53)43-18-10-6-11-19-43)48-22-14-17-42(29-48)34-74-36-46(32-64-74)55-40(2)57(75(69-55)47-20-12-7-13-21-47)67-59(77)65-52-37-72(27-28-79-4)26-25-49(52)44-23-24-50(61)51(62)30-44/h5-24,29-32,35-36,49,52-53,56H,25-28,33-34,37-38H2,1-4H3,(H2,65,67,77)(H2,66,68,78)/t49?,52?,53-,56+/m1/s1
• InChIKey: PENUEOMDYIQUJG-FYIGGTACSA-N
• XLogP: 9.64
• TPSA: 169.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1065.25
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-1-benzyl-2-phenylazetidin-3-yl]-3-[1-[3-[[4-[5-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)piperidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrazol-1-yl]methyl]phenyl]-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea?

The IUPAC name of 1-[(2S,3R)-1-benzyl-2-phenylazetidin-3-yl]-3-[1-[3-[[4-[5-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)piperidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrazol-1-yl]methyl]phenyl]-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea (CID 137495144) is 1-[(2S,3R)-1-benzyl-2-phenylazetidin-3-yl]-3-[1-[3-[[4-[5-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)piperidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrazol-1-yl]methyl]phenyl]-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea.

What is the SMILES notation for 1-[(2S,3R)-1-benzyl-2-phenylazetidin-3-yl]-3-[1-[3-[[4-[5-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)piperidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrazol-1-yl]methyl]phenyl]-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea?

The canonical SMILES for 1-[(2S,3R)-1-benzyl-2-phenylazetidin-3-yl]-3-[1-[3-[[4-[5-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)piperidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrazol-1-yl]methyl]phenyl]-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea is COCCN1CCC(c2ccc(F)c(F)c2)C(NC(=O)Nc2c(C)c(-c3cnn(Cc4cccc(-n5nc(-c6cnn(C)c6)c(C)c5NC(=O)N[C@@H]5CN(Cc6ccccc6)[C@H]5c5ccccc5)c4)c3)nn2-c2ccccc2)C1.

What is the InChIKey of 1-[(2S,3R)-1-benzyl-2-phenylazetidin-3-yl]-3-[1-[3-[[4-[5-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)piperidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrazol-1-yl]methyl]phenyl]-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea?

The InChIKey is PENUEOMDYIQUJG-FYIGGTACSA-N. The full InChI is InChI=1S/C60H62F2N14O3/c1-39-54(45-31-63-71(3)35-45)70-76(58(39)68-60(78)66-53-38-73(33-41-15-8-5-9-16-41)56(53)43-18-10-6-11-19-43)48-22-14-17-42(29-48)34-74-36-46(32-64-74)55-40(2)57(75(69-55)47-20-12-7-13-21-47)67-59(77)65-52-37-72(27-28-79-4)26-25-49(52)44-23-24-50(61)51(62)30-44/h5-24,29-32,35-36,49,52-53,56H,25-28,33-34,37-38H2,1-4H3,(H2,65,67,77)(H2,66,68,78)/t49?,52?,53-,56+/m1/s1.

What are the key properties of 1-[(2S,3R)-1-benzyl-2-phenylazetidin-3-yl]-3-[1-[3-[[4-[5-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)piperidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrazol-1-yl]methyl]phenyl]-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea?

1-[(2S,3R)-1-benzyl-2-phenylazetidin-3-yl]-3-[1-[3-[[4-[5-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)piperidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrazol-1-yl]methyl]phenyl]-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea has a molecular weight of 1065.25 g/mol, XLogP of 9.64, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3R)-1-benzyl-2-phenylazetidin-3-yl]-3-[1-[3-[[4-[5-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)piperidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrazol-1-yl]methyl]phenyl]-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea is sourced from PubChem (CID 137495144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).