1-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutyl]-3-cyclopropylurea;1-cyclopropyl-3-[3-[6-[4-(2,3-diamino-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutyl]urea

C42H44F6N16O4 — CID 167586136

IUPAC1-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutyl]-3-cyclopropylurea;1-cyclopropyl-3-[3-[6-[4-(2,3-diamino-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutyl]urea
SMILESNc1nccc(-c2cnn(-c3ccc(C(CCNC(=O)NC4CC4)C(F)(F)F)cn3)c2)c1N.Nc1nccc(-c2cnn(-c3ccc(C(CCNC(=O)NC4CC4)C(F)(F)F)cn3)c2)c1[N+](=O)[O-]
InChIInChI=1S/C21H21F3N8O3.C21H23F3N8O/c22-21(23,24)16(6-8-27-20(33)30-14-2-3-14)12-1-4-17(28-9-12)31-11-13(10-29-31)15-5-7-26-19(25)18(15)32(34)35;22-21(23,24)16(6-8-28-20(33)31-14-2-3-14)12-1-4-17(29-9-12)32-11-13(10-30-32)15-5-7-27-19(26)18(15)25/h1,4-5,7,9-11,14,16H,2-3,6,8H2,(H2,25,26)(H2,27,30,33);1,4-5,7,9-11,14,16H,2-3,6,8,25H2,(H2,26,27)(H2,28,31,33)
InChIKeyHVEDBYRDRGHDPP-UHFFFAOYSA-N
MW950.91 g/mol
LogP6.31
Rot. Bonds15

About 1-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutyl]-3-cyclopropylurea;1-cyclopropyl-3-[3-[6-[4-(2,3-diamino-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutyl]urea

1-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutyl]-3-cyclopropylurea;1-cyclopropyl-3-[3-[6-[4-(2,3-diamino-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutyl]urea (PubChem CID 167586136) has the molecular formula C42H44F6N16O4 and a molecular weight of 950.91 g/mol. Its IUPAC name is 1-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutyl]-3-cyclopropylurea;1-cyclopropyl-3-[3-[6-[4-(2,3-diamino-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutyl]urea.

Molecular Properties

Compound Name1-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutyl]-3-cyclopropylurea;1-cyclopropyl-3-[3-[6-[4-(2,3-diamino-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutyl]urea
PubChem CID167586136
Molecular FormulaC42H44F6N16O4
Molecular Weight950.91 g/mol
Exact Mass950.36
IUPAC Name1-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutyl]-3-cyclopropylurea;1-cyclopropyl-3-[3-[6-[4-(2,3-diamino-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutyl]urea
SMILESNc1nccc(-c2cnn(-c3ccc(C(CCNC(=O)NC4CC4)C(F)(F)F)cn3)c2)c1N.Nc1nccc(-c2cnn(-c3ccc(C(CCNC(=O)NC4CC4)C(F)(F)F)cn3)c2)c1[N+](=O)[O-]
InChIInChI=1S/C21H21F3N8O3.C21H23F3N8O/c22-21(23,24)16(6-8-27-20(33)30-14-2-3-14)12-1-4-17(28-9-12)31-11-13(10-29-31)15-5-7-26-19(25)18(15)32(34)35;22-21(23,24)16(6-8-28-20(33)31-14-2-3-14)12-1-4-17(29-9-12)32-11-13(10-30-32)15-5-7-27-19(26)18(15)25/h1,4-5,7,9-11,14,16H,2-3,6,8H2,(H2,25,26)(H2,27,30,33);1,4-5,7,9-11,14,16H,2-3,6,8,25H2,(H2,26,27)(H2,28,31,33)
InChIKeyHVEDBYRDRGHDPP-UHFFFAOYSA-N
XLogP6.31
TPSA290.66 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500950.91
LogP ≤ 56.31
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutyl]-3-cyclopropylurea;1-cyclopropyl-3-[3-[6-[4-(2,3-diamino-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutyl]-3-cyclopropylurea;1-cyclopropyl-3-[3-[6-[4-(2,3-diamino-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutyl]urea?
The IUPAC name of 1-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutyl]-3-cyclopropylurea;1-cyclopropyl-3-[3-[6-[4-(2,3-diamino-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutyl]urea (CID 167586136) is 1-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutyl]-3-cyclopropylurea;1-cyclopropyl-3-[3-[6-[4-(2,3-diamino-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutyl]urea.
What is the SMILES notation for 1-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutyl]-3-cyclopropylurea;1-cyclopropyl-3-[3-[6-[4-(2,3-diamino-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutyl]urea?
The canonical SMILES for 1-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutyl]-3-cyclopropylurea;1-cyclopropyl-3-[3-[6-[4-(2,3-diamino-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutyl]urea is Nc1nccc(-c2cnn(-c3ccc(C(CCNC(=O)NC4CC4)C(F)(F)F)cn3)c2)c1N.Nc1nccc(-c2cnn(-c3ccc(C(CCNC(=O)NC4CC4)C(F)(F)F)cn3)c2)c1[N+](=O)[O-].
What is the InChIKey of 1-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutyl]-3-cyclopropylurea;1-cyclopropyl-3-[3-[6-[4-(2,3-diamino-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutyl]urea?
The InChIKey is HVEDBYRDRGHDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N8O3.C21H23F3N8O/c22-21(23,24)16(6-8-27-20(33)30-14-2-3-14)12-1-4-17(28-9-12)31-11-13(10-29-31)15-5-7-26-19(25)18(15)32(34)35;22-21(23,24)16(6-8-28-20(33)31-14-2-3-14)12-1-4-17(29-9-12)32-11-13(10-30-32)15-5-7-27-19(26)18(15)25/h1,4-5,7,9-11,14,16H,2-3,6,8H2,(H2,25,26)(H2,27,30,33);1,4-5,7,9-11,14,16H,2-3,6,8,25H2,(H2,26,27)(H2,28,31,33).
What are the key properties of 1-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutyl]-3-cyclopropylurea;1-cyclopropyl-3-[3-[6-[4-(2,3-diamino-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutyl]urea?
1-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutyl]-3-cyclopropylurea;1-cyclopropyl-3-[3-[6-[4-(2,3-diamino-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutyl]urea has a molecular weight of 950.91 g/mol, XLogP of 6.31, 15 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutyl]-3-cyclopropylurea;1-cyclopropyl-3-[3-[6-[4-(2,3-diamino-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutyl]urea is sourced from PubChem (CID 167586136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).