1-propan-2-yl-1-[[3-[6-[5-[[4-[3-[[propan-2-yl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]phenyl]pyrazol-1-yl]methyl]imidazol-1-yl]pyrimidin-4-yl]phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea

C47H44F6N10O4 — CID 123919574

IUPAC1-propan-2-yl-1-[[3-[6-[5-[[4-[3-[[propan-2-yl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]phenyl]pyrazol-1-yl]methyl]imidazol-1-yl]pyrimidin-4-yl]phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC(C)N(Cc1cccc(-c2cnn(Cc3cncn3-c3cc(-c4cccc(CN(C(=O)Nc5ccc(OC(F)(F)F)cc5)C(C)C)c4)ncn3)c2)c1)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C47H44F6N10O4/c1-30(2)61(44(64)58-37-11-15-40(16-12-37)66-46(48,49)50)24-32-7-5-9-34(19-32)36-22-57-60(26-36)27-39-23-54-29-63(39)43-21-42(55-28-56-43)35-10-6-8-33(20-35)25-62(31(3)4)45(65)59-38-13-17-41(18-14-38)67-47(51,52)53/h5-23,26,28-31H,24-25,27H2,1-4H3,(H,58,64)(H,59,65)
InChIKeyWFAAKUIQKGDZAP-UHFFFAOYSA-N
MW926.92 g/mol
LogP10.92
Rot. Bonds15

About 1-propan-2-yl-1-[[3-[6-[5-[[4-[3-[[propan-2-yl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]phenyl]pyrazol-1-yl]methyl]imidazol-1-yl]pyrimidin-4-yl]phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-propan-2-yl-1-[[3-[6-[5-[[4-[3-[[propan-2-yl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]phenyl]pyrazol-1-yl]methyl]imidazol-1-yl]pyrimidin-4-yl]phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 123919574) has the molecular formula C47H44F6N10O4 and a molecular weight of 926.92 g/mol. Its IUPAC name is 1-propan-2-yl-1-[[3-[6-[5-[[4-[3-[[propan-2-yl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]phenyl]pyrazol-1-yl]methyl]imidazol-1-yl]pyrimidin-4-yl]phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-propan-2-yl-1-[[3-[6-[5-[[4-[3-[[propan-2-yl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]phenyl]pyrazol-1-yl]methyl]imidazol-1-yl]pyrimidin-4-yl]phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID123919574
Molecular FormulaC47H44F6N10O4
Molecular Weight926.92 g/mol
Exact Mass926.35
IUPAC Name1-propan-2-yl-1-[[3-[6-[5-[[4-[3-[[propan-2-yl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]phenyl]pyrazol-1-yl]methyl]imidazol-1-yl]pyrimidin-4-yl]phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC(C)N(Cc1cccc(-c2cnn(Cc3cncn3-c3cc(-c4cccc(CN(C(=O)Nc5ccc(OC(F)(F)F)cc5)C(C)C)c4)ncn3)c2)c1)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C47H44F6N10O4/c1-30(2)61(44(64)58-37-11-15-40(16-12-37)66-46(48,49)50)24-32-7-5-9-34(19-32)36-22-57-60(26-36)27-39-23-54-29-63(39)43-21-42(55-28-56-43)35-10-6-8-33(20-35)25-62(31(3)4)45(65)59-38-13-17-41(18-14-38)67-47(51,52)53/h5-23,26,28-31H,24-25,27H2,1-4H3,(H,58,64)(H,59,65)
InChIKeyWFAAKUIQKGDZAP-UHFFFAOYSA-N
XLogP10.92
TPSA144.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.92
LogP ≤ 510.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-propan-2-yl-1-[[3-[6-[5-[[4-[3-[[propan-2-yl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]phenyl]pyrazol-1-yl]methyl]imidazol-1-yl]pyrimidin-4-yl]phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea with MolForge

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Related Compounds

6-(5-methyl-1-phenyl-1H-pyrazol-4-yl)-N-(4-(trifluoromethoxy)phenyl)pyrimidin-4-amine
CID 49781217
1-[1-[4,5-Dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-[2-(oxan-4-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]urea
CID 163215590
1-[2-[4-[5-(Dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]urea
CID 77461005
N-{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-(1H-imidazol-1-yl)propan-1-amine
CID 16188575
N-[3,5-bis(trifluoromethyl)phenyl]-4-[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]piperazine-1-carboxamide
CID 168275733
4-[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 168275936
4-[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]-N-phenylpiperazine-1-carboxamide
CID 168276456
N-(4-fluorophenyl)-4-[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]piperazine-1-carboxamide
CID 168281964
US9670214, Table 16.62
CID 42635642
1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-(4-methoxyphenyl)urea
CID 58334478
1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-(4-methoxyphenyl)urea
CID 58386300
1-[2-[4-[2-Amino-5-(trifluoromethyl)pyridin-3-yl]phenoxy]pyrimidin-5-yl]-3-[5-(trifluoromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea
CID 78321943

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-1-[[3-[6-[5-[[4-[3-[[propan-2-yl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]phenyl]pyrazol-1-yl]methyl]imidazol-1-yl]pyrimidin-4-yl]phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-propan-2-yl-1-[[3-[6-[5-[[4-[3-[[propan-2-yl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]phenyl]pyrazol-1-yl]methyl]imidazol-1-yl]pyrimidin-4-yl]phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 123919574) is 1-propan-2-yl-1-[[3-[6-[5-[[4-[3-[[propan-2-yl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]phenyl]pyrazol-1-yl]methyl]imidazol-1-yl]pyrimidin-4-yl]phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-propan-2-yl-1-[[3-[6-[5-[[4-[3-[[propan-2-yl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]phenyl]pyrazol-1-yl]methyl]imidazol-1-yl]pyrimidin-4-yl]phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-propan-2-yl-1-[[3-[6-[5-[[4-[3-[[propan-2-yl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]phenyl]pyrazol-1-yl]methyl]imidazol-1-yl]pyrimidin-4-yl]phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea is CC(C)N(Cc1cccc(-c2cnn(Cc3cncn3-c3cc(-c4cccc(CN(C(=O)Nc5ccc(OC(F)(F)F)cc5)C(C)C)c4)ncn3)c2)c1)C(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-propan-2-yl-1-[[3-[6-[5-[[4-[3-[[propan-2-yl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]phenyl]pyrazol-1-yl]methyl]imidazol-1-yl]pyrimidin-4-yl]phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is WFAAKUIQKGDZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H44F6N10O4/c1-30(2)61(44(64)58-37-11-15-40(16-12-37)66-46(48,49)50)24-32-7-5-9-34(19-32)36-22-57-60(26-36)27-39-23-54-29-63(39)43-21-42(55-28-56-43)35-10-6-8-33(20-35)25-62(31(3)4)45(65)59-38-13-17-41(18-14-38)67-47(51,52)53/h5-23,26,28-31H,24-25,27H2,1-4H3,(H,58,64)(H,59,65).
What are the key properties of 1-propan-2-yl-1-[[3-[6-[5-[[4-[3-[[propan-2-yl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]phenyl]pyrazol-1-yl]methyl]imidazol-1-yl]pyrimidin-4-yl]phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-propan-2-yl-1-[[3-[6-[5-[[4-[3-[[propan-2-yl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]phenyl]pyrazol-1-yl]methyl]imidazol-1-yl]pyrimidin-4-yl]phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 926.92 g/mol, XLogP of 10.92, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-1-[[3-[6-[5-[[4-[3-[[propan-2-yl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]phenyl]pyrazol-1-yl]methyl]imidazol-1-yl]pyrimidin-4-yl]phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 123919574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).