1-[(4-fluorophenyl)methyl]-3-[1-[2-[4-(morpholine-4-carbonyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidin-3-yl]urea

C31H32F4N8O4 — CID 86345086

IUPAC1-[(4-fluorophenyl)methyl]-3-[1-[2-[4-(morpholine-4-carbonyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidin-3-yl]urea
SMILESO=C(NCc1ccc(F)cc1)NC1CCN(c2ccc3nc(Nc4ccc(C(=O)N5CCOCC5)cc4OCC(F)(F)F)nn3c2)C1
InChIInChI=1S/C31H32F4N8O4/c32-22-4-1-20(2-5-22)16-36-30(45)37-23-9-10-42(17-23)24-6-8-27-39-29(40-43(27)18-24)38-25-7-3-21(15-26(25)47-19-31(33,34)35)28(44)41-11-13-46-14-12-41/h1-8,15,18,23H,9-14,16-17,19H2,(H,38,40)(H2,36,37,45)
InChIKeyVYDZFOWEZRFPIY-UHFFFAOYSA-N
MW656.64 g/mol
LogP4.10
Rot. Bonds9

About 1-[(4-fluorophenyl)methyl]-3-[1-[2-[4-(morpholine-4-carbonyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidin-3-yl]urea

1-[(4-fluorophenyl)methyl]-3-[1-[2-[4-(morpholine-4-carbonyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidin-3-yl]urea (PubChem CID 86345086) has the molecular formula C31H32F4N8O4 and a molecular weight of 656.64 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[1-[2-[4-(morpholine-4-carbonyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[1-[2-[4-(morpholine-4-carbonyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidin-3-yl]urea
PubChem CID86345086
Molecular FormulaC31H32F4N8O4
Molecular Weight656.64 g/mol
Exact Mass656.25
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[1-[2-[4-(morpholine-4-carbonyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidin-3-yl]urea
SMILESO=C(NCc1ccc(F)cc1)NC1CCN(c2ccc3nc(Nc4ccc(C(=O)N5CCOCC5)cc4OCC(F)(F)F)nn3c2)C1
InChIInChI=1S/C31H32F4N8O4/c32-22-4-1-20(2-5-22)16-36-30(45)37-23-9-10-42(17-23)24-6-8-27-39-29(40-43(27)18-24)38-25-7-3-21(15-26(25)47-19-31(33,34)35)28(44)41-11-13-46-14-12-41/h1-8,15,18,23H,9-14,16-17,19H2,(H,38,40)(H2,36,37,45)
InChIKeyVYDZFOWEZRFPIY-UHFFFAOYSA-N
XLogP4.10
TPSA125.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.64
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[1-[2-[4-(morpholine-4-carbonyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidin-3-yl]urea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[1-[2-[4-(morpholine-4-carbonyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidin-3-yl]urea (CID 86345086) is 1-[(4-fluorophenyl)methyl]-3-[1-[2-[4-(morpholine-4-carbonyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[1-[2-[4-(morpholine-4-carbonyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidin-3-yl]urea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[1-[2-[4-(morpholine-4-carbonyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidin-3-yl]urea is O=C(NCc1ccc(F)cc1)NC1CCN(c2ccc3nc(Nc4ccc(C(=O)N5CCOCC5)cc4OCC(F)(F)F)nn3c2)C1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[1-[2-[4-(morpholine-4-carbonyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidin-3-yl]urea?
The InChIKey is VYDZFOWEZRFPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F4N8O4/c32-22-4-1-20(2-5-22)16-36-30(45)37-23-9-10-42(17-23)24-6-8-27-39-29(40-43(27)18-24)38-25-7-3-21(15-26(25)47-19-31(33,34)35)28(44)41-11-13-46-14-12-41/h1-8,15,18,23H,9-14,16-17,19H2,(H,38,40)(H2,36,37,45).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[1-[2-[4-(morpholine-4-carbonyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidin-3-yl]urea?
1-[(4-fluorophenyl)methyl]-3-[1-[2-[4-(morpholine-4-carbonyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidin-3-yl]urea has a molecular weight of 656.64 g/mol, XLogP of 4.10, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[1-[2-[4-(morpholine-4-carbonyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidin-3-yl]urea is sourced from PubChem (CID 86345086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).