tert-butyl N-[[1-[[4-(3-amino-1H-pyrazol-5-yl)-1,5-naphthyridin-3-yl]oxymethyl]-3,3-difluorocyclobutyl]methyl]carbamate

C22H26F2N6O3 — CID 177118408

IUPACtert-butyl N-[[1-[[4-(3-amino-1H-pyrazol-5-yl)-1,5-naphthyridin-3-yl]oxymethyl]-3,3-difluorocyclobutyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(COc2cnc3cccnc3c2-c2cc(N)n[nH]2)CC(F)(F)C1
InChIInChI=1S/C22H26F2N6O3/c1-20(2,3)33-19(31)28-11-21(9-22(23,24)10-21)12-32-15-8-27-13-5-4-6-26-18(13)17(15)14-7-16(25)30-29-14/h4-8H,9-12H2,1-3H3,(H,28,31)(H3,25,29,30)
InChIKeySZTFSMRJPLLBJC-UHFFFAOYSA-N
MW460.49 g/mol
LogP3.92
Rot. Bonds6

About tert-butyl N-[[1-[[4-(3-amino-1H-pyrazol-5-yl)-1,5-naphthyridin-3-yl]oxymethyl]-3,3-difluorocyclobutyl]methyl]carbamate

tert-butyl N-[[1-[[4-(3-amino-1H-pyrazol-5-yl)-1,5-naphthyridin-3-yl]oxymethyl]-3,3-difluorocyclobutyl]methyl]carbamate (PubChem CID 177118408) has the molecular formula C22H26F2N6O3 and a molecular weight of 460.49 g/mol. Its IUPAC name is tert-butyl N-[[1-[[4-(3-amino-1H-pyrazol-5-yl)-1,5-naphthyridin-3-yl]oxymethyl]-3,3-difluorocyclobutyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[[4-(3-amino-1H-pyrazol-5-yl)-1,5-naphthyridin-3-yl]oxymethyl]-3,3-difluorocyclobutyl]methyl]carbamate
PubChem CID177118408
Molecular FormulaC22H26F2N6O3
Molecular Weight460.49 g/mol
Exact Mass460.20
IUPAC Nametert-butyl N-[[1-[[4-(3-amino-1H-pyrazol-5-yl)-1,5-naphthyridin-3-yl]oxymethyl]-3,3-difluorocyclobutyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(COc2cnc3cccnc3c2-c2cc(N)n[nH]2)CC(F)(F)C1
InChIInChI=1S/C22H26F2N6O3/c1-20(2,3)33-19(31)28-11-21(9-22(23,24)10-21)12-32-15-8-27-13-5-4-6-26-18(13)17(15)14-7-16(25)30-29-14/h4-8H,9-12H2,1-3H3,(H,28,31)(H3,25,29,30)
InChIKeySZTFSMRJPLLBJC-UHFFFAOYSA-N
XLogP3.92
TPSA128.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[[1-[[4-(3-amino-1H-pyrazol-5-yl)-5-methoxy-3-pyridinyl]oxymethyl]cyclopropyl]methyl]carbamate
CID 164938342
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CID 177118375
tert-butyl N-[(2R)-3-[[4-(3-amino-1H-pyrazol-5-yl)-5-methoxy-3-pyridinyl]oxy]-2-fluoropropyl]carbamate
CID 164938410
tert-butyl 3-[[4-(3-amino-1H-pyrazol-5-yl)-5-methoxy-3-pyridinyl]oxymethyl]-3-methylazetidine-1-carboxylate
CID 164938399
tert-butyl N-[[(3-nitro-1,5-naphthyridin-4-yl)amino]methyl]carbamate
CID 58970688
tert-butyl N-[5-(3-amino-1H-pyrazol-5-yl)-2-fluorophenyl]carbamate
CID 117471970
tert-butyl N-[(4-pyridin-2-ylpiperidin-4-yl)methyl]carbamate;hydrochloride
CID 154702927
tert-butyl N-[4-(1-ethoxyethyl)-1,5-naphthyridin-3-yl]carbamate
CID 163260744
tert-butyl N-[2-methyl-1-[(3-nitro-1,5-naphthyridin-4-yl)amino]propan-2-yl]carbamate
CID 68933218
tert-butyl N-[2-(2-butylimidazo[4,5-c][1,5]naphthyridin-1-yl)ethyl]carbamate
CID 22172746
tert-butyl N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamate
CID 155895576
tert-butyl N-[[1-[[5-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]oxymethyl]cyclopropyl]methyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[[4-(3-amino-1H-pyrazol-5-yl)-1,5-naphthyridin-3-yl]oxymethyl]-3,3-difluorocyclobutyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[[4-(3-amino-1H-pyrazol-5-yl)-1,5-naphthyridin-3-yl]oxymethyl]-3,3-difluorocyclobutyl]methyl]carbamate (CID 177118408) is tert-butyl N-[[1-[[4-(3-amino-1H-pyrazol-5-yl)-1,5-naphthyridin-3-yl]oxymethyl]-3,3-difluorocyclobutyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[[4-(3-amino-1H-pyrazol-5-yl)-1,5-naphthyridin-3-yl]oxymethyl]-3,3-difluorocyclobutyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[[4-(3-amino-1H-pyrazol-5-yl)-1,5-naphthyridin-3-yl]oxymethyl]-3,3-difluorocyclobutyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1(COc2cnc3cccnc3c2-c2cc(N)n[nH]2)CC(F)(F)C1.
What is the InChIKey of tert-butyl N-[[1-[[4-(3-amino-1H-pyrazol-5-yl)-1,5-naphthyridin-3-yl]oxymethyl]-3,3-difluorocyclobutyl]methyl]carbamate?
The InChIKey is SZTFSMRJPLLBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N6O3/c1-20(2,3)33-19(31)28-11-21(9-22(23,24)10-21)12-32-15-8-27-13-5-4-6-26-18(13)17(15)14-7-16(25)30-29-14/h4-8H,9-12H2,1-3H3,(H,28,31)(H3,25,29,30).
What are the key properties of tert-butyl N-[[1-[[4-(3-amino-1H-pyrazol-5-yl)-1,5-naphthyridin-3-yl]oxymethyl]-3,3-difluorocyclobutyl]methyl]carbamate?
tert-butyl N-[[1-[[4-(3-amino-1H-pyrazol-5-yl)-1,5-naphthyridin-3-yl]oxymethyl]-3,3-difluorocyclobutyl]methyl]carbamate has a molecular weight of 460.49 g/mol, XLogP of 3.92, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[[4-(3-amino-1H-pyrazol-5-yl)-1,5-naphthyridin-3-yl]oxymethyl]-3,3-difluorocyclobutyl]methyl]carbamate is sourced from PubChem (CID 177118408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).