[5-cyclopropyl-6-[(4-fluorophenyl)methyl]-2-pyridinyl] N-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]carbamate

C22H24FN3O3 — CID 121347093

IUPAC[5-cyclopropyl-6-[(4-fluorophenyl)methyl]-2-pyridinyl] N-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]carbamate
SMILESNC(=O)[C@H](CC1CC1)NC(=O)Oc1ccc(C2CC2)c(Cc2ccc(F)cc2)n1
InChIInChI=1S/C22H24FN3O3/c23-16-7-3-14(4-8-16)11-18-17(15-5-6-15)9-10-20(25-18)29-22(28)26-19(21(24)27)12-13-1-2-13/h3-4,7-10,13,15,19H,1-2,5-6,11-12H2,(H2,24,27)(H,26,28)/t19-/m0/s1
InChIKeyMZEQRTMRCZAOFG-IBGZPJMESA-N
MW397.45 g/mol
LogP3.43
Rot. Bonds8

About [5-cyclopropyl-6-[(4-fluorophenyl)methyl]-2-pyridinyl] N-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]carbamate

[5-cyclopropyl-6-[(4-fluorophenyl)methyl]-2-pyridinyl] N-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]carbamate (PubChem CID 121347093) has the molecular formula C22H24FN3O3 and a molecular weight of 397.45 g/mol. Its IUPAC name is [5-cyclopropyl-6-[(4-fluorophenyl)methyl]-2-pyridinyl] N-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name[5-cyclopropyl-6-[(4-fluorophenyl)methyl]-2-pyridinyl] N-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]carbamate
PubChem CID121347093
Molecular FormulaC22H24FN3O3
Molecular Weight397.45 g/mol
Exact Mass397.18
IUPAC Name[5-cyclopropyl-6-[(4-fluorophenyl)methyl]-2-pyridinyl] N-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]carbamate
SMILESNC(=O)[C@H](CC1CC1)NC(=O)Oc1ccc(C2CC2)c(Cc2ccc(F)cc2)n1
InChIInChI=1S/C22H24FN3O3/c23-16-7-3-14(4-8-16)11-18-17(15-5-6-15)9-10-20(25-18)29-22(28)26-19(21(24)27)12-13-1-2-13/h3-4,7-10,13,15,19H,1-2,5-6,11-12H2,(H2,24,27)(H,26,28)/t19-/m0/s1
InChIKeyMZEQRTMRCZAOFG-IBGZPJMESA-N
XLogP3.43
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-cyclopropyl-6-[(4-fluorophenyl)methyl]-2-pyridinyl] N-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of [5-cyclopropyl-6-[(4-fluorophenyl)methyl]-2-pyridinyl] N-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]carbamate (CID 121347093) is [5-cyclopropyl-6-[(4-fluorophenyl)methyl]-2-pyridinyl] N-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for [5-cyclopropyl-6-[(4-fluorophenyl)methyl]-2-pyridinyl] N-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for [5-cyclopropyl-6-[(4-fluorophenyl)methyl]-2-pyridinyl] N-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]carbamate is NC(=O)[C@H](CC1CC1)NC(=O)Oc1ccc(C2CC2)c(Cc2ccc(F)cc2)n1.
What is the InChIKey of [5-cyclopropyl-6-[(4-fluorophenyl)methyl]-2-pyridinyl] N-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]carbamate?
The InChIKey is MZEQRTMRCZAOFG-IBGZPJMESA-N. The full InChI is InChI=1S/C22H24FN3O3/c23-16-7-3-14(4-8-16)11-18-17(15-5-6-15)9-10-20(25-18)29-22(28)26-19(21(24)27)12-13-1-2-13/h3-4,7-10,13,15,19H,1-2,5-6,11-12H2,(H2,24,27)(H,26,28)/t19-/m0/s1.
What are the key properties of [5-cyclopropyl-6-[(4-fluorophenyl)methyl]-2-pyridinyl] N-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]carbamate?
[5-cyclopropyl-6-[(4-fluorophenyl)methyl]-2-pyridinyl] N-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]carbamate has a molecular weight of 397.45 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyclopropyl-6-[(4-fluorophenyl)methyl]-2-pyridinyl] N-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 121347093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).