2-amino-3-bromo-N-[(2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxopropan-2-yl]-6-fluorobenzamide

C27H26BrF6N9O2 — CID 178139849

IUPAC2-amino-3-bromo-N-[(2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxopropan-2-yl]-6-fluorobenzamide
SMILESCc1ncc(-c2cc(C(F)(F)F)nn2CC(C)(C)NC(=O)[C@@H](Cc2cnn(C(F)F)c2)NC(=O)c2c(F)ccc(Br)c2N)cn1
InChIInChI=1S/C27H26BrF6N9O2/c1-13-36-9-15(10-37-13)19-7-20(27(32,33)34)41-43(19)12-26(2,3)40-23(44)18(6-14-8-38-42(11-14)25(30)31)39-24(45)21-17(29)5-4-16(28)22(21)35/h4-5,7-11,18,25H,6,12,35H2,1-3H3,(H,39,45)(H,40,44)/t18-/m1/s1
InChIKeyDDORNHGMIRHVEY-GOSISDBHSA-N
MW702.46 g/mol
LogP4.68
Rot. Bonds10

About 2-amino-3-bromo-N-[(2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxopropan-2-yl]-6-fluorobenzamide

2-amino-3-bromo-N-[(2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxopropan-2-yl]-6-fluorobenzamide (PubChem CID 178139849) has the molecular formula C27H26BrF6N9O2 and a molecular weight of 702.46 g/mol. Its IUPAC name is 2-amino-3-bromo-N-[(2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxopropan-2-yl]-6-fluorobenzamide.

Molecular Properties

Compound Name2-amino-3-bromo-N-[(2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxopropan-2-yl]-6-fluorobenzamide
PubChem CID178139849
Molecular FormulaC27H26BrF6N9O2
Molecular Weight702.46 g/mol
Exact Mass701.13
IUPAC Name2-amino-3-bromo-N-[(2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxopropan-2-yl]-6-fluorobenzamide
SMILESCc1ncc(-c2cc(C(F)(F)F)nn2CC(C)(C)NC(=O)[C@@H](Cc2cnn(C(F)F)c2)NC(=O)c2c(F)ccc(Br)c2N)cn1
InChIInChI=1S/C27H26BrF6N9O2/c1-13-36-9-15(10-37-13)19-7-20(27(32,33)34)41-43(19)12-26(2,3)40-23(44)18(6-14-8-38-42(11-14)25(30)31)39-24(45)21-17(29)5-4-16(28)22(21)35/h4-5,7-11,18,25H,6,12,35H2,1-3H3,(H,39,45)(H,40,44)/t18-/m1/s1
InChIKeyDDORNHGMIRHVEY-GOSISDBHSA-N
XLogP4.68
TPSA145.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.46
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-bromo-N-[(2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxopropan-2-yl]-6-fluorobenzamide?
The IUPAC name of 2-amino-3-bromo-N-[(2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxopropan-2-yl]-6-fluorobenzamide (CID 178139849) is 2-amino-3-bromo-N-[(2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxopropan-2-yl]-6-fluorobenzamide.
What is the SMILES notation for 2-amino-3-bromo-N-[(2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxopropan-2-yl]-6-fluorobenzamide?
The canonical SMILES for 2-amino-3-bromo-N-[(2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxopropan-2-yl]-6-fluorobenzamide is Cc1ncc(-c2cc(C(F)(F)F)nn2CC(C)(C)NC(=O)[C@@H](Cc2cnn(C(F)F)c2)NC(=O)c2c(F)ccc(Br)c2N)cn1.
What is the InChIKey of 2-amino-3-bromo-N-[(2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxopropan-2-yl]-6-fluorobenzamide?
The InChIKey is DDORNHGMIRHVEY-GOSISDBHSA-N. The full InChI is InChI=1S/C27H26BrF6N9O2/c1-13-36-9-15(10-37-13)19-7-20(27(32,33)34)41-43(19)12-26(2,3)40-23(44)18(6-14-8-38-42(11-14)25(30)31)39-24(45)21-17(29)5-4-16(28)22(21)35/h4-5,7-11,18,25H,6,12,35H2,1-3H3,(H,39,45)(H,40,44)/t18-/m1/s1.
What are the key properties of 2-amino-3-bromo-N-[(2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxopropan-2-yl]-6-fluorobenzamide?
2-amino-3-bromo-N-[(2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxopropan-2-yl]-6-fluorobenzamide has a molecular weight of 702.46 g/mol, XLogP of 4.68, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-bromo-N-[(2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxopropan-2-yl]-6-fluorobenzamide is sourced from PubChem (CID 178139849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).