1-[(2R)-2-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(3-chloro-2,6-difluorophenyl)methyl]urea

C26H21Cl2F2N7O — CID 67212414

IUPAC1-[(2R)-2-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(3-chloro-2,6-difluorophenyl)methyl]urea
SMILESNc1n[nH]c2cc(-c3nc([C@@H](CNC(=O)NCc4c(F)ccc(Cl)c4F)c4ccccc4)[nH]c3Cl)ccc12
InChIInChI=1S/C26H21Cl2F2N7O/c27-18-8-9-19(29)17(21(18)30)12-33-26(38)32-11-16(13-4-2-1-3-5-13)25-34-22(23(28)35-25)14-6-7-15-20(10-14)36-37-24(15)31/h1-10,16H,11-12H2,(H,34,35)(H3,31,36,37)(H2,32,33,38)/t16-/m0/s1
InChIKeyBNUPLUTYAKCNPN-INIZCTEOSA-N
MW556.40 g/mol
LogP5.75
Rot. Bonds7

About 1-[(2R)-2-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(3-chloro-2,6-difluorophenyl)methyl]urea

1-[(2R)-2-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(3-chloro-2,6-difluorophenyl)methyl]urea (PubChem CID 67212414) has the molecular formula C26H21Cl2F2N7O and a molecular weight of 556.40 g/mol. Its IUPAC name is 1-[(2R)-2-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(3-chloro-2,6-difluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[(2R)-2-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(3-chloro-2,6-difluorophenyl)methyl]urea
PubChem CID67212414
Molecular FormulaC26H21Cl2F2N7O
Molecular Weight556.40 g/mol
Exact Mass555.12
IUPAC Name1-[(2R)-2-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(3-chloro-2,6-difluorophenyl)methyl]urea
SMILESNc1n[nH]c2cc(-c3nc([C@@H](CNC(=O)NCc4c(F)ccc(Cl)c4F)c4ccccc4)[nH]c3Cl)ccc12
InChIInChI=1S/C26H21Cl2F2N7O/c27-18-8-9-19(29)17(21(18)30)12-33-26(38)32-11-16(13-4-2-1-3-5-13)25-34-22(23(28)35-25)14-6-7-15-20(10-14)36-37-24(15)31/h1-10,16H,11-12H2,(H,34,35)(H3,31,36,37)(H2,32,33,38)/t16-/m0/s1
InChIKeyBNUPLUTYAKCNPN-INIZCTEOSA-N
XLogP5.75
TPSA124.51 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.40
LogP ≤ 55.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(3-chloro-2,6-difluorophenyl)methyl]urea?
The IUPAC name of 1-[(2R)-2-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(3-chloro-2,6-difluorophenyl)methyl]urea (CID 67212414) is 1-[(2R)-2-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(3-chloro-2,6-difluorophenyl)methyl]urea.
What is the SMILES notation for 1-[(2R)-2-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(3-chloro-2,6-difluorophenyl)methyl]urea?
The canonical SMILES for 1-[(2R)-2-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(3-chloro-2,6-difluorophenyl)methyl]urea is Nc1n[nH]c2cc(-c3nc([C@@H](CNC(=O)NCc4c(F)ccc(Cl)c4F)c4ccccc4)[nH]c3Cl)ccc12.
What is the InChIKey of 1-[(2R)-2-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(3-chloro-2,6-difluorophenyl)methyl]urea?
The InChIKey is BNUPLUTYAKCNPN-INIZCTEOSA-N. The full InChI is InChI=1S/C26H21Cl2F2N7O/c27-18-8-9-19(29)17(21(18)30)12-33-26(38)32-11-16(13-4-2-1-3-5-13)25-34-22(23(28)35-25)14-6-7-15-20(10-14)36-37-24(15)31/h1-10,16H,11-12H2,(H,34,35)(H3,31,36,37)(H2,32,33,38)/t16-/m0/s1.
What are the key properties of 1-[(2R)-2-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(3-chloro-2,6-difluorophenyl)methyl]urea?
1-[(2R)-2-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(3-chloro-2,6-difluorophenyl)methyl]urea has a molecular weight of 556.40 g/mol, XLogP of 5.75, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(3-chloro-2,6-difluorophenyl)methyl]urea is sourced from PubChem (CID 67212414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).