tert-butyl N-[(2S)-1-[[cyano(isoquinolin-4-yl)methyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]carbamate

C22H25FN4O3 — CID 175899440

IUPACtert-butyl N-[(2S)-1-[[cyano(isoquinolin-4-yl)methyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC1(F)CC1)C(=O)NC(C#N)c1cncc2ccccc12
InChIInChI=1S/C22H25FN4O3/c1-21(2,3)30-20(29)27-17(10-22(23)8-9-22)19(28)26-18(11-24)16-13-25-12-14-6-4-5-7-15(14)16/h4-7,12-13,17-18H,8-10H2,1-3H3,(H,26,28)(H,27,29)/t17-,18?/m0/s1
InChIKeyAOGARNWUNJFSKV-ZENAZSQFSA-N
MW412.47 g/mol
LogP3.70
Rot. Bonds6

About tert-butyl N-[(2S)-1-[[cyano(isoquinolin-4-yl)methyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[cyano(isoquinolin-4-yl)methyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]carbamate (PubChem CID 175899440) has the molecular formula C22H25FN4O3 and a molecular weight of 412.47 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[cyano(isoquinolin-4-yl)methyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[cyano(isoquinolin-4-yl)methyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]carbamate
PubChem CID175899440
Molecular FormulaC22H25FN4O3
Molecular Weight412.47 g/mol
Exact Mass412.19
IUPAC Nametert-butyl N-[(2S)-1-[[cyano(isoquinolin-4-yl)methyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC1(F)CC1)C(=O)NC(C#N)c1cncc2ccccc12
InChIInChI=1S/C22H25FN4O3/c1-21(2,3)30-20(29)27-17(10-22(23)8-9-22)19(28)26-18(11-24)16-13-25-12-14-6-4-5-7-15(14)16/h4-7,12-13,17-18H,8-10H2,1-3H3,(H,26,28)(H,27,29)/t17-,18?/m0/s1
InChIKeyAOGARNWUNJFSKV-ZENAZSQFSA-N
XLogP3.70
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S)-1-[[cyano(isoquinolin-4-yl)methyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

US20240336610, Example 22
CID 167451192
US20240336610, Example 33
CID 167451211
US20240336610, Example 36
CID 167993661
Nalpha-{(2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropyl}-N-[(pyridin-3-yl)methyl]-D-phenylalaninamide
CID 137628294
Nalpha-{(2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropyl}-N-[2-(pyridin-3-yl)ethyl]-D-phenylalaninamide
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tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[5-[2-(aminomethyl)-4-fluorophenyl]-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 67974556
tert-butyl N-[4-[3-(cyclopropylcarbamoyl)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate
CID 69720438
tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxo-4-[(3S)-3-(pyridin-2-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamate
CID 70336752
tert-butyl N-[(2R)-4-[3-(cyclopropylcarbamoyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate
CID 70337186
tert-butyl N-[(2R)-4-[3-(cyclopropylcarbamoyl)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate
CID 70337187
tert-butyl N-[1-[[2-[2-[5-[2-(aminomethyl)-4-fluorophenyl]-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 77441652
tert-butyl N-[4-[3-(cyclopropylcarbamoyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate
CID 77828129

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[cyano(isoquinolin-4-yl)methyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[cyano(isoquinolin-4-yl)methyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]carbamate (CID 175899440) is tert-butyl N-[(2S)-1-[[cyano(isoquinolin-4-yl)methyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[cyano(isoquinolin-4-yl)methyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[cyano(isoquinolin-4-yl)methyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CC1(F)CC1)C(=O)NC(C#N)c1cncc2ccccc12.
What is the InChIKey of tert-butyl N-[(2S)-1-[[cyano(isoquinolin-4-yl)methyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is AOGARNWUNJFSKV-ZENAZSQFSA-N. The full InChI is InChI=1S/C22H25FN4O3/c1-21(2,3)30-20(29)27-17(10-22(23)8-9-22)19(28)26-18(11-24)16-13-25-12-14-6-4-5-7-15(14)16/h4-7,12-13,17-18H,8-10H2,1-3H3,(H,26,28)(H,27,29)/t17-,18?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[cyano(isoquinolin-4-yl)methyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[cyano(isoquinolin-4-yl)methyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 412.47 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[cyano(isoquinolin-4-yl)methyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 175899440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).