1-[(1R,2S,4S)-2-(3,4-difluorophenyl)-4-(2-methoxyethyl)cyclopentyl]-3-[3-[2-[[4-[5-[[(1R,2S,4S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]carbamoylamino]-4-methyl-3-(2-methylpyrimidin-5-yl)pyrazol-1-yl]phenyl]methyl]pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea

C60H64F2N12O4 — CID 137495084

IUPAC1-[(1R,2S,4S)-2-(3,4-difluorophenyl)-4-(2-methoxyethyl)cyclopentyl]-3-[3-[2-[[4-[5-[[(1R,2S,4S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]carbamoylamino]-4-methyl-3-(2-methylpyrimidin-5-yl)pyrazol-1-yl]phenyl]methyl]pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea
SMILESCOCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(C)nc3)nn2-c2ccc(Cc3ncc(-c4nn(-c5ccccc5)c(NC(=O)N[C@@H]5C[C@@H](CCOC)C[C@H]5c5ccc(F)c(F)c5)c4C)cn3)cc2)[C@H](c2ccccc2)C1
InChIInChI=1S/C60H64F2N12O4/c1-36-55(44-32-63-38(3)64-33-44)72-74(58(36)70-59(75)67-52-28-40(22-24-77-4)26-48(52)42-12-8-6-9-13-42)47-19-16-39(17-20-47)30-54-65-34-45(35-66-54)56-37(2)57(73(71-56)46-14-10-7-11-15-46)69-60(76)68-53-29-41(23-25-78-5)27-49(53)43-18-21-50(61)51(62)31-43/h6-21,31-35,40-41,48-49,52-53H,22-30H2,1-5H3,(H2,67,70,75)(H2,68,69,76)/t40-,41-,48-,49-,52+,53+/m0/s1
InChIKeyMDBPIBPNMBBMIA-UXIXEJGZSA-N
MW1055.25 g/mol
LogP11.21
Rot. Bonds18

About 1-[(1R,2S,4S)-2-(3,4-difluorophenyl)-4-(2-methoxyethyl)cyclopentyl]-3-[3-[2-[[4-[5-[[(1R,2S,4S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]carbamoylamino]-4-methyl-3-(2-methylpyrimidin-5-yl)pyrazol-1-yl]phenyl]methyl]pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea

1-[(1R,2S,4S)-2-(3,4-difluorophenyl)-4-(2-methoxyethyl)cyclopentyl]-3-[3-[2-[[4-[5-[[(1R,2S,4S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]carbamoylamino]-4-methyl-3-(2-methylpyrimidin-5-yl)pyrazol-1-yl]phenyl]methyl]pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea (PubChem CID 137495084) has the molecular formula C60H64F2N12O4 and a molecular weight of 1055.25 g/mol. Its IUPAC name is 1-[(1R,2S,4S)-2-(3,4-difluorophenyl)-4-(2-methoxyethyl)cyclopentyl]-3-[3-[2-[[4-[5-[[(1R,2S,4S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]carbamoylamino]-4-methyl-3-(2-methylpyrimidin-5-yl)pyrazol-1-yl]phenyl]methyl]pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(1R,2S,4S)-2-(3,4-difluorophenyl)-4-(2-methoxyethyl)cyclopentyl]-3-[3-[2-[[4-[5-[[(1R,2S,4S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]carbamoylamino]-4-methyl-3-(2-methylpyrimidin-5-yl)pyrazol-1-yl]phenyl]methyl]pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea
PubChem CID137495084
Molecular FormulaC60H64F2N12O4
Molecular Weight1055.25 g/mol
Exact Mass1054.51
IUPAC Name1-[(1R,2S,4S)-2-(3,4-difluorophenyl)-4-(2-methoxyethyl)cyclopentyl]-3-[3-[2-[[4-[5-[[(1R,2S,4S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]carbamoylamino]-4-methyl-3-(2-methylpyrimidin-5-yl)pyrazol-1-yl]phenyl]methyl]pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea
SMILESCOCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(C)nc3)nn2-c2ccc(Cc3ncc(-c4nn(-c5ccccc5)c(NC(=O)N[C@@H]5C[C@@H](CCOC)C[C@H]5c5ccc(F)c(F)c5)c4C)cn3)cc2)[C@H](c2ccccc2)C1
InChIInChI=1S/C60H64F2N12O4/c1-36-55(44-32-63-38(3)64-33-44)72-74(58(36)70-59(75)67-52-28-40(22-24-77-4)26-48(52)42-12-8-6-9-13-42)47-19-16-39(17-20-47)30-54-65-34-45(35-66-54)56-37(2)57(73(71-56)46-14-10-7-11-15-46)69-60(76)68-53-29-41(23-25-78-5)27-49(53)43-18-21-50(61)51(62)31-43/h6-21,31-35,40-41,48-49,52-53H,22-30H2,1-5H3,(H2,67,70,75)(H2,68,69,76)/t40-,41-,48-,49-,52+,53+/m0/s1
InChIKeyMDBPIBPNMBBMIA-UXIXEJGZSA-N
XLogP11.21
TPSA187.92 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001055.25
LogP ≤ 511.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 1-[(1R,2S,4S)-2-(3,4-difluorophenyl)-4-(2-methoxyethyl)cyclopentyl]-3-[3-[2-[[4-[5-[[(1R,2S,4S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]carbamoylamino]-4-methyl-3-(2-methylpyrimidin-5-yl)pyrazol-1-yl]phenyl]methyl]pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,4S)-2-(3,4-difluorophenyl)-4-(2-methoxyethyl)cyclopentyl]-3-[3-[2-[[4-[5-[[(1R,2S,4S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]carbamoylamino]-4-methyl-3-(2-methylpyrimidin-5-yl)pyrazol-1-yl]phenyl]methyl]pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(1R,2S,4S)-2-(3,4-difluorophenyl)-4-(2-methoxyethyl)cyclopentyl]-3-[3-[2-[[4-[5-[[(1R,2S,4S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]carbamoylamino]-4-methyl-3-(2-methylpyrimidin-5-yl)pyrazol-1-yl]phenyl]methyl]pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea (CID 137495084) is 1-[(1R,2S,4S)-2-(3,4-difluorophenyl)-4-(2-methoxyethyl)cyclopentyl]-3-[3-[2-[[4-[5-[[(1R,2S,4S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]carbamoylamino]-4-methyl-3-(2-methylpyrimidin-5-yl)pyrazol-1-yl]phenyl]methyl]pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(1R,2S,4S)-2-(3,4-difluorophenyl)-4-(2-methoxyethyl)cyclopentyl]-3-[3-[2-[[4-[5-[[(1R,2S,4S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]carbamoylamino]-4-methyl-3-(2-methylpyrimidin-5-yl)pyrazol-1-yl]phenyl]methyl]pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(1R,2S,4S)-2-(3,4-difluorophenyl)-4-(2-methoxyethyl)cyclopentyl]-3-[3-[2-[[4-[5-[[(1R,2S,4S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]carbamoylamino]-4-methyl-3-(2-methylpyrimidin-5-yl)pyrazol-1-yl]phenyl]methyl]pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea is COCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(C)nc3)nn2-c2ccc(Cc3ncc(-c4nn(-c5ccccc5)c(NC(=O)N[C@@H]5C[C@@H](CCOC)C[C@H]5c5ccc(F)c(F)c5)c4C)cn3)cc2)[C@H](c2ccccc2)C1.
What is the InChIKey of 1-[(1R,2S,4S)-2-(3,4-difluorophenyl)-4-(2-methoxyethyl)cyclopentyl]-3-[3-[2-[[4-[5-[[(1R,2S,4S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]carbamoylamino]-4-methyl-3-(2-methylpyrimidin-5-yl)pyrazol-1-yl]phenyl]methyl]pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea?
The InChIKey is MDBPIBPNMBBMIA-UXIXEJGZSA-N. The full InChI is InChI=1S/C60H64F2N12O4/c1-36-55(44-32-63-38(3)64-33-44)72-74(58(36)70-59(75)67-52-28-40(22-24-77-4)26-48(52)42-12-8-6-9-13-42)47-19-16-39(17-20-47)30-54-65-34-45(35-66-54)56-37(2)57(73(71-56)46-14-10-7-11-15-46)69-60(76)68-53-29-41(23-25-78-5)27-49(53)43-18-21-50(61)51(62)31-43/h6-21,31-35,40-41,48-49,52-53H,22-30H2,1-5H3,(H2,67,70,75)(H2,68,69,76)/t40-,41-,48-,49-,52+,53+/m0/s1.
What are the key properties of 1-[(1R,2S,4S)-2-(3,4-difluorophenyl)-4-(2-methoxyethyl)cyclopentyl]-3-[3-[2-[[4-[5-[[(1R,2S,4S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]carbamoylamino]-4-methyl-3-(2-methylpyrimidin-5-yl)pyrazol-1-yl]phenyl]methyl]pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea?
1-[(1R,2S,4S)-2-(3,4-difluorophenyl)-4-(2-methoxyethyl)cyclopentyl]-3-[3-[2-[[4-[5-[[(1R,2S,4S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]carbamoylamino]-4-methyl-3-(2-methylpyrimidin-5-yl)pyrazol-1-yl]phenyl]methyl]pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea has a molecular weight of 1055.25 g/mol, XLogP of 11.21, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,4S)-2-(3,4-difluorophenyl)-4-(2-methoxyethyl)cyclopentyl]-3-[3-[2-[[4-[5-[[(1R,2S,4S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]carbamoylamino]-4-methyl-3-(2-methylpyrimidin-5-yl)pyrazol-1-yl]phenyl]methyl]pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 137495084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).