tert-butyl N-[(2S)-1-[[(5-chloroisoquinolin-4-yl)-cyanomethyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]carbamate

C22H24ClFN4O3 — CID 167522781

IUPACtert-butyl N-[(2S)-1-[[(5-chloroisoquinolin-4-yl)-cyanomethyl]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)c1cncc2cccc(Cl)c12
InChIInChI=1S/C22H24ClFN4O3/c1-21(2,3)31-20(30)28-16(9-22(24)7-8-22)19(29)27-17(10-25)14-12-26-11-13-5-4-6-15(23)18(13)14/h4-6,11-12,16-17H,7-9H2,1-3H3,(H,27,29)(H,28,30)/t16-,17?/m0/s1
InChIKeyFOQWQQDHLRNWST-BHWOMJMDSA-N
MW446.91 g/mol
LogP4.35
Rot. Bonds6

About tert-butyl N-[(2S)-1-[[(5-chloroisoquinolin-4-yl)-cyanomethyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(5-chloroisoquinolin-4-yl)-cyanomethyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]carbamate (PubChem CID 167522781) has the molecular formula C22H24ClFN4O3 and a molecular weight of 446.91 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(5-chloroisoquinolin-4-yl)-cyanomethyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(5-chloroisoquinolin-4-yl)-cyanomethyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]carbamate
PubChem CID167522781
Molecular FormulaC22H24ClFN4O3
Molecular Weight446.91 g/mol
Exact Mass446.15
IUPAC Nametert-butyl N-[(2S)-1-[[(5-chloroisoquinolin-4-yl)-cyanomethyl]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)c1cncc2cccc(Cl)c12
InChIInChI=1S/C22H24ClFN4O3/c1-21(2,3)31-20(30)28-16(9-22(24)7-8-22)19(29)27-17(10-25)14-12-26-11-13-5-4-6-15(23)18(13)14/h4-6,11-12,16-17H,7-9H2,1-3H3,(H,27,29)(H,28,30)/t16-,17?/m0/s1
InChIKeyFOQWQQDHLRNWST-BHWOMJMDSA-N
XLogP4.35
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.91
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(5-chloroisoquinolin-4-yl)-cyanomethyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(5-chloroisoquinolin-4-yl)-cyanomethyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]carbamate (CID 167522781) is tert-butyl N-[(2S)-1-[[(5-chloroisoquinolin-4-yl)-cyanomethyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(5-chloroisoquinolin-4-yl)-cyanomethyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(5-chloroisoquinolin-4-yl)-cyanomethyl]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)c1cncc2cccc(Cl)c12.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(5-chloroisoquinolin-4-yl)-cyanomethyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is FOQWQQDHLRNWST-BHWOMJMDSA-N. The full InChI is InChI=1S/C22H24ClFN4O3/c1-21(2,3)31-20(30)28-16(9-22(24)7-8-22)19(29)27-17(10-25)14-12-26-11-13-5-4-6-15(23)18(13)14/h4-6,11-12,16-17H,7-9H2,1-3H3,(H,27,29)(H,28,30)/t16-,17?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(5-chloroisoquinolin-4-yl)-cyanomethyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(5-chloroisoquinolin-4-yl)-cyanomethyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 446.91 g/mol, XLogP of 4.35, 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-[[(5-chloroisoquinolin-4-yl)-cyanomethyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 167522781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).