benzyl N-[(2R)-1-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-3-(1-methylpyrazol-4-yl)-1-oxopropan-2-yl]carbamate

C25H29FN4O3 — CID 178139598

IUPACbenzyl N-[(2R)-1-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-3-(1-methylpyrazol-4-yl)-1-oxopropan-2-yl]carbamate
SMILESCn1cc(C[C@@H](NC(=O)OCc2ccccc2)C(=O)NC(C)(C)Cc2ccc(F)cc2)cn1
InChIInChI=1S/C25H29FN4O3/c1-25(2,14-18-9-11-21(26)12-10-18)29-23(31)22(13-20-15-27-30(3)16-20)28-24(32)33-17-19-7-5-4-6-8-19/h4-12,15-16,22H,13-14,17H2,1-3H3,(H,28,32)(H,29,31)/t22-/m1/s1
InChIKeyRYSZOUYWXMMPFP-JOCHJYFZSA-N
MW452.53 g/mol
LogP3.53
Rot. Bonds9

About benzyl N-[(2R)-1-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-3-(1-methylpyrazol-4-yl)-1-oxopropan-2-yl]carbamate

benzyl N-[(2R)-1-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-3-(1-methylpyrazol-4-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 178139598) has the molecular formula C25H29FN4O3 and a molecular weight of 452.53 g/mol. Its IUPAC name is benzyl N-[(2R)-1-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-3-(1-methylpyrazol-4-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-3-(1-methylpyrazol-4-yl)-1-oxopropan-2-yl]carbamate
PubChem CID178139598
Molecular FormulaC25H29FN4O3
Molecular Weight452.53 g/mol
Exact Mass452.22
IUPAC Namebenzyl N-[(2R)-1-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-3-(1-methylpyrazol-4-yl)-1-oxopropan-2-yl]carbamate
SMILESCn1cc(C[C@@H](NC(=O)OCc2ccccc2)C(=O)NC(C)(C)Cc2ccc(F)cc2)cn1
InChIInChI=1S/C25H29FN4O3/c1-25(2,14-18-9-11-21(26)12-10-18)29-23(31)22(13-20-15-27-30(3)16-20)28-24(32)33-17-19-7-5-4-6-8-19/h4-12,15-16,22H,13-14,17H2,1-3H3,(H,28,32)(H,29,31)/t22-/m1/s1
InChIKeyRYSZOUYWXMMPFP-JOCHJYFZSA-N
XLogP3.53
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-3-(1-methylpyrazol-4-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-1-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-3-(1-methylpyrazol-4-yl)-1-oxopropan-2-yl]carbamate (CID 178139598) is benzyl N-[(2R)-1-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-3-(1-methylpyrazol-4-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-1-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-3-(1-methylpyrazol-4-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-1-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-3-(1-methylpyrazol-4-yl)-1-oxopropan-2-yl]carbamate is Cn1cc(C[C@@H](NC(=O)OCc2ccccc2)C(=O)NC(C)(C)Cc2ccc(F)cc2)cn1.
What is the InChIKey of benzyl N-[(2R)-1-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-3-(1-methylpyrazol-4-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is RYSZOUYWXMMPFP-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H29FN4O3/c1-25(2,14-18-9-11-21(26)12-10-18)29-23(31)22(13-20-15-27-30(3)16-20)28-24(32)33-17-19-7-5-4-6-8-19/h4-12,15-16,22H,13-14,17H2,1-3H3,(H,28,32)(H,29,31)/t22-/m1/s1.
What are the key properties of benzyl N-[(2R)-1-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-3-(1-methylpyrazol-4-yl)-1-oxopropan-2-yl]carbamate?
benzyl N-[(2R)-1-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-3-(1-methylpyrazol-4-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 452.53 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-3-(1-methylpyrazol-4-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 178139598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).