[1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]carbamate

C25H29F3N6O2 — CID 126614046

IUPAC[1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]carbamate
SMILESCc1cc(CN)cc(C)c1CNC(=O)Oc1cn(Cc2ccnc(N3CCCC3)c2)nc1C(F)(F)F
InChIInChI=1S/C25H29F3N6O2/c1-16-9-19(12-29)10-17(2)20(16)13-31-24(35)36-21-15-34(32-23(21)25(26,27)28)14-18-5-6-30-22(11-18)33-7-3-4-8-33/h5-6,9-11,15H,3-4,7-8,12-14,29H2,1-2H3,(H,31,35)
InChIKeyPHMVADPNIYPRBE-UHFFFAOYSA-N
MW502.54 g/mol
LogP4.31
Rot. Bonds7

About [1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]carbamate

[1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]carbamate (PubChem CID 126614046) has the molecular formula C25H29F3N6O2 and a molecular weight of 502.54 g/mol. Its IUPAC name is [1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]carbamate.

Molecular Properties

Compound Name[1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]carbamate
PubChem CID126614046
Molecular FormulaC25H29F3N6O2
Molecular Weight502.54 g/mol
Exact Mass502.23
IUPAC Name[1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]carbamate
SMILESCc1cc(CN)cc(C)c1CNC(=O)Oc1cn(Cc2ccnc(N3CCCC3)c2)nc1C(F)(F)F
InChIInChI=1S/C25H29F3N6O2/c1-16-9-19(12-29)10-17(2)20(16)13-31-24(35)36-21-15-34(32-23(21)25(26,27)28)14-18-5-6-30-22(11-18)33-7-3-4-8-33/h5-6,9-11,15H,3-4,7-8,12-14,29H2,1-2H3,(H,31,35)
InChIKeyPHMVADPNIYPRBE-UHFFFAOYSA-N
XLogP4.31
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.54
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]carbamate?
The IUPAC name of [1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]carbamate (CID 126614046) is [1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]carbamate.
What is the SMILES notation for [1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]carbamate?
The canonical SMILES for [1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]carbamate is Cc1cc(CN)cc(C)c1CNC(=O)Oc1cn(Cc2ccnc(N3CCCC3)c2)nc1C(F)(F)F.
What is the InChIKey of [1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]carbamate?
The InChIKey is PHMVADPNIYPRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N6O2/c1-16-9-19(12-29)10-17(2)20(16)13-31-24(35)36-21-15-34(32-23(21)25(26,27)28)14-18-5-6-30-22(11-18)33-7-3-4-8-33/h5-6,9-11,15H,3-4,7-8,12-14,29H2,1-2H3,(H,31,35).
What are the key properties of [1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]carbamate?
[1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]carbamate has a molecular weight of 502.54 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]carbamate is sourced from PubChem (CID 126614046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).