1-[N-[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]-C-(2-imino-3,3-dimethylbutyl)carbonimidoyl]-3-[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

C42H54FN9O2 — CID 137145520

IUPAC1-[N-[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]-C-(2-imino-3,3-dimethylbutyl)carbonimidoyl]-3-[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
SMILES[H]/N=C(/C/C(=N\c1cccc(CN2CCC(F)CC2)c1)NC(=O)NC1CCC(Oc2ccc3nnc(N4CCCCC4C)n3c2)c2ccccc21)C(C)(C)C
InChIInChI=1S/C42H54FN9O2/c1-28-10-7-8-21-51(28)41-49-48-39-18-15-32(27-52(39)41)54-36-17-16-35(33-13-5-6-14-34(33)36)46-40(53)47-38(25-37(44)42(2,3)4)45-31-12-9-11-29(24-31)26-50-22-19-30(43)20-23-50/h5-6,9,11-15,18,24,27-28,30,35-36,44H,7-8,10,16-17,19-23,25-26H2,1-4H3,(H2,45,46,47,53)/b44-37-
InChIKeyMWYQVBJSCWRCAJ-LWIPBWEKSA-N
MW735.95 g/mol
LogP8.48
Rot. Bonds9

About 1-[N-[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]-C-(2-imino-3,3-dimethylbutyl)carbonimidoyl]-3-[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

1-[N-[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]-C-(2-imino-3,3-dimethylbutyl)carbonimidoyl]-3-[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (PubChem CID 137145520) has the molecular formula C42H54FN9O2 and a molecular weight of 735.95 g/mol. Its IUPAC name is 1-[N-[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]-C-(2-imino-3,3-dimethylbutyl)carbonimidoyl]-3-[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[N-[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]-C-(2-imino-3,3-dimethylbutyl)carbonimidoyl]-3-[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
PubChem CID137145520
Molecular FormulaC42H54FN9O2
Molecular Weight735.95 g/mol
Exact Mass735.44
IUPAC Name1-[N-[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]-C-(2-imino-3,3-dimethylbutyl)carbonimidoyl]-3-[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
SMILES[H]/N=C(/C/C(=N\c1cccc(CN2CCC(F)CC2)c1)NC(=O)NC1CCC(Oc2ccc3nnc(N4CCCCC4C)n3c2)c2ccccc21)C(C)(C)C
InChIInChI=1S/C42H54FN9O2/c1-28-10-7-8-21-51(28)41-49-48-39-18-15-32(27-52(39)41)54-36-17-16-35(33-13-5-6-14-34(33)36)46-40(53)47-38(25-37(44)42(2,3)4)45-31-12-9-11-29(24-31)26-50-22-19-30(43)20-23-50/h5-6,9,11-15,18,24,27-28,30,35-36,44H,7-8,10,16-17,19-23,25-26H2,1-4H3,(H2,45,46,47,53)/b44-37-
InChIKeyMWYQVBJSCWRCAJ-LWIPBWEKSA-N
XLogP8.48
TPSA123.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.95
LogP ≤ 58.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[N-[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]-C-(2-imino-3,3-dimethylbutyl)carbonimidoyl]-3-[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
The IUPAC name of 1-[N-[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]-C-(2-imino-3,3-dimethylbutyl)carbonimidoyl]-3-[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (CID 137145520) is 1-[N-[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]-C-(2-imino-3,3-dimethylbutyl)carbonimidoyl]-3-[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea.
What is the SMILES notation for 1-[N-[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]-C-(2-imino-3,3-dimethylbutyl)carbonimidoyl]-3-[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
The canonical SMILES for 1-[N-[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]-C-(2-imino-3,3-dimethylbutyl)carbonimidoyl]-3-[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is [H]/N=C(/C/C(=N\c1cccc(CN2CCC(F)CC2)c1)NC(=O)NC1CCC(Oc2ccc3nnc(N4CCCCC4C)n3c2)c2ccccc21)C(C)(C)C.
What is the InChIKey of 1-[N-[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]-C-(2-imino-3,3-dimethylbutyl)carbonimidoyl]-3-[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
The InChIKey is MWYQVBJSCWRCAJ-LWIPBWEKSA-N. The full InChI is InChI=1S/C42H54FN9O2/c1-28-10-7-8-21-51(28)41-49-48-39-18-15-32(27-52(39)41)54-36-17-16-35(33-13-5-6-14-34(33)36)46-40(53)47-38(25-37(44)42(2,3)4)45-31-12-9-11-29(24-31)26-50-22-19-30(43)20-23-50/h5-6,9,11-15,18,24,27-28,30,35-36,44H,7-8,10,16-17,19-23,25-26H2,1-4H3,(H2,45,46,47,53)/b44-37-.
What are the key properties of 1-[N-[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]-C-(2-imino-3,3-dimethylbutyl)carbonimidoyl]-3-[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
1-[N-[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]-C-(2-imino-3,3-dimethylbutyl)carbonimidoyl]-3-[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea has a molecular weight of 735.95 g/mol, XLogP of 8.48, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N-[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]-C-(2-imino-3,3-dimethylbutyl)carbonimidoyl]-3-[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is sourced from PubChem (CID 137145520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).