1-[(2S,3R)-1-benzyl-2-phenylazetidin-3-yl]-3-[1-[3-[[4-[5-[[4-[(1R)-4,5-difluorocyclohexa-2,4-dien-1-yl]-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

C60H64F2N14O3 — CID 137495174

IUPAC1-[(2S,3R)-1-benzyl-2-phenylazetidin-3-yl]-3-[1-[3-[[4-[5-[[4-[(1R)-4,5-difluorocyclohexa-2,4-dien-1-yl]-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
SMILESCOCCN1CCC([C@H]2C=CC(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
InChIInChI=1S/C60H64F2N14O3/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/h5-24,29,31-32,35-36,44,49,52-53,56H,25-28,30,33-34,37-38H2,1-4H3,(H2,65,67,77)(H2,66,68,78)/t44-,49?,52?,53+,56-/m0/s1
InChIKeyXHEBTLVEDPREEG-WULFTJDNSA-N
MW1067.26 g/mol
LogP9.92
Rot. Bonds17

About 1-[(2S,3R)-1-benzyl-2-phenylazetidin-3-yl]-3-[1-[3-[[4-[5-[[4-[(1R)-4,5-difluorocyclohexa-2,4-dien-1-yl]-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-[(1R)-4,5-difluorocyclohexa-2,4-dien-1-yl]-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 137495174) has the molecular formula C60H64F2N14O3 and a molecular weight of 1067.26 g/mol. Its IUPAC name is 1-[(2S,3R)-1-benzyl-2-phenylazetidin-3-yl]-3-[1-[3-[[4-[5-[[4-[(1R)-4,5-difluorocyclohexa-2,4-dien-1-yl]-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 Name1-[(2S,3R)-1-benzyl-2-phenylazetidin-3-yl]-3-[1-[3-[[4-[5-[[4-[(1R)-4,5-difluorocyclohexa-2,4-dien-1-yl]-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 CID137495174
Molecular FormulaC60H64F2N14O3
Molecular Weight1067.26 g/mol
Exact Mass1066.53
IUPAC Name1-[(2S,3R)-1-benzyl-2-phenylazetidin-3-yl]-3-[1-[3-[[4-[5-[[4-[(1R)-4,5-difluorocyclohexa-2,4-dien-1-yl]-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
SMILESCOCCN1CCC([C@H]2C=CC(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
InChIInChI=1S/C60H64F2N14O3/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/h5-24,29,31-32,35-36,44,49,52-53,56H,25-28,30,33-34,37-38H2,1-4H3,(H2,65,67,77)(H2,66,68,78)/t44-,49?,52?,53+,56-/m0/s1
InChIKeyXHEBTLVEDPREEG-WULFTJDNSA-N
XLogP9.92
TPSA169.25 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001067.26
LogP ≤ 59.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 1-[(2S,3R)-1-benzyl-2-phenylazetidin-3-yl]-3-[1-[3-[[4-[5-[[4-[(1R)-4,5-difluorocyclohexa-2,4-dien-1-yl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-1-benzyl-2-phenylazetidin-3-yl]-3-[1-[3-[[4-[5-[[4-[(1R)-4,5-difluorocyclohexa-2,4-dien-1-yl]-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-[(1R)-4,5-difluorocyclohexa-2,4-dien-1-yl]-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 137495174) is 1-[(2S,3R)-1-benzyl-2-phenylazetidin-3-yl]-3-[1-[3-[[4-[5-[[4-[(1R)-4,5-difluorocyclohexa-2,4-dien-1-yl]-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-[(1R)-4,5-difluorocyclohexa-2,4-dien-1-yl]-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-[(1R)-4,5-difluorocyclohexa-2,4-dien-1-yl]-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([C@H]2C=CC(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-[(1R)-4,5-difluorocyclohexa-2,4-dien-1-yl]-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 XHEBTLVEDPREEG-WULFTJDNSA-N. The full InChI is InChI=1S/C60H64F2N14O3/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/h5-24,29,31-32,35-36,44,49,52-53,56H,25-28,30,33-34,37-38H2,1-4H3,(H2,65,67,77)(H2,66,68,78)/t44-,49?,52?,53+,56-/m0/s1.
What are the key properties of 1-[(2S,3R)-1-benzyl-2-phenylazetidin-3-yl]-3-[1-[3-[[4-[5-[[4-[(1R)-4,5-difluorocyclohexa-2,4-dien-1-yl]-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-[(1R)-4,5-difluorocyclohexa-2,4-dien-1-yl]-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 1067.26 g/mol, XLogP of 9.92, 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-[(1R)-4,5-difluorocyclohexa-2,4-dien-1-yl]-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 137495174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).