2-[(1~{r})-1-[2-Azanyl-5-(1,3-Dimethylpyrazol-4-Yl)pyridin-3-Yl]oxyethyl]-4-Fluoranyl-~{n},~{n}-Dimethyl-Benzamide

C21H24FN5O2 — CID 90644195

IUPAC2-[(1R)-1-[[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]oxy]ethyl]-4-fluoro-N,N-dimethylbenzamide
SMILESCC1=NN(C=C1C2=CC(=C(N=C2)N)O[C@H](C)C3=C(C=CC(=C3)F)C(=O)N(C)C)C
InChIInChI=1S/C21H24FN5O2/c1-12-18(11-27(5)25-12)14-8-19(20(23)24-10-14)29-13(2)17-9-15(22)6-7-16(17)21(28)26(3)4/h6-11,13H,1-5H3,(H2,23,24)/t13-/m1/s1
InChIKeyCZKOZZRYDBLSRF-CYBMUJFWSA-N
MW397.40 g/mol
LogP2.30
Rot. Bonds5

About 2-[(1~{r})-1-[2-Azanyl-5-(1,3-Dimethylpyrazol-4-Yl)pyridin-3-Yl]oxyethyl]-4-Fluoranyl-~{n},~{n}-Dimethyl-Benzamide

2-[(1~{r})-1-[2-Azanyl-5-(1,3-Dimethylpyrazol-4-Yl)pyridin-3-Yl]oxyethyl]-4-Fluoranyl-~{n},~{n}-Dimethyl-Benzamide (PubChem CID 90644195) has the molecular formula C21H24FN5O2 and a molecular weight of 397.40 g/mol. Its IUPAC name is 2-[(1R)-1-[[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]oxy]ethyl]-4-fluoro-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-[(1~{r})-1-[2-Azanyl-5-(1,3-Dimethylpyrazol-4-Yl)pyridin-3-Yl]oxyethyl]-4-Fluoranyl-~{n},~{n}-Dimethyl-Benzamide
PubChem CID90644195
Molecular FormulaC21H24FN5O2
Molecular Weight397.40 g/mol
Exact Mass397.19
IUPAC Name2-[(1R)-1-[[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]oxy]ethyl]-4-fluoro-N,N-dimethylbenzamide
SMILESCC1=NN(C=C1C2=CC(=C(N=C2)N)O[C@H](C)C3=C(C=CC(=C3)F)C(=O)N(C)C)C
InChIInChI=1S/C21H24FN5O2/c1-12-18(11-27(5)25-12)14-8-19(20(23)24-10-14)29-13(2)17-9-15(22)6-7-16(17)21(28)26(3)4/h6-11,13H,1-5H3,(H2,23,24)/t13-/m1/s1
InChIKeyCZKOZZRYDBLSRF-CYBMUJFWSA-N
XLogP2.30
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity565

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(1~{r})-1-[2-Azanyl-5-(1,3-Dimethylpyrazol-4-Yl)pyridin-3-Yl]oxyethyl]-4-Fluoranyl-~{n},~{n}-Dimethyl-Benzamide with MolForge

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Related Compounds

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CID 71731823
Pf-07059013
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2-[(1r)-1-{[3-Amino-6-(2-Methoxypyridin-3-Yl)pyrazin-2-Yl]oxy}ethyl]-4-Fluoro-N-Methylbenzamide
CID 73819542
(10r)-7-Amino-3-Cyclopropyl-12-Fluoro-1,10,16-Trimethyl-16,17-Dihydro-1h-8,4-(Metheno)pyrazolo[4,3-H][2,5,11]benzoxadiazacyclotetradecin-15(10h)-One
CID 73819548
(10r)-7-Amino-12-Fluoro-1,3,10,16-Tetramethyl-16,17-Dihydro-1h-8,4-(Metheno)pyrazolo[4,3-H][2,5,11]benzoxadiazacyclotetradecin-15(10h)-One
CID 90644193
19-Amino-13-fluoro-3,5,8-trimethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-9-one
CID 71731827
14-Fluoro-3-methyl-10,18-dioxa-3,4,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2(6),4,11(16),12,14,19,21-octaen-20-amine
CID 71732092
Lorlatinib(Pf 06463922)
CID 78162481
(16R)-19-amino-13-fluoro-3-methoxy-5,8,16-trimethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-9-one
CID 89807790
(16R)-19-amino-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10,12,14,18,20-octaene-3-carbonitrile
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CID 166560233

Frequently Asked Questions

What is the IUPAC name of 2-[(1~{r})-1-[2-Azanyl-5-(1,3-Dimethylpyrazol-4-Yl)pyridin-3-Yl]oxyethyl]-4-Fluoranyl-~{n},~{n}-Dimethyl-Benzamide?
The IUPAC name of 2-[(1~{r})-1-[2-Azanyl-5-(1,3-Dimethylpyrazol-4-Yl)pyridin-3-Yl]oxyethyl]-4-Fluoranyl-~{n},~{n}-Dimethyl-Benzamide (CID 90644195) is 2-[(1R)-1-[[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]oxy]ethyl]-4-fluoro-N,N-dimethylbenzamide.
What is the SMILES notation for 2-[(1~{r})-1-[2-Azanyl-5-(1,3-Dimethylpyrazol-4-Yl)pyridin-3-Yl]oxyethyl]-4-Fluoranyl-~{n},~{n}-Dimethyl-Benzamide?
The canonical SMILES for 2-[(1~{r})-1-[2-Azanyl-5-(1,3-Dimethylpyrazol-4-Yl)pyridin-3-Yl]oxyethyl]-4-Fluoranyl-~{n},~{n}-Dimethyl-Benzamide is CC1=NN(C=C1C2=CC(=C(N=C2)N)O[C@H](C)C3=C(C=CC(=C3)F)C(=O)N(C)C)C.
What is the InChIKey of 2-[(1~{r})-1-[2-Azanyl-5-(1,3-Dimethylpyrazol-4-Yl)pyridin-3-Yl]oxyethyl]-4-Fluoranyl-~{n},~{n}-Dimethyl-Benzamide?
The InChIKey is CZKOZZRYDBLSRF-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H24FN5O2/c1-12-18(11-27(5)25-12)14-8-19(20(23)24-10-14)29-13(2)17-9-15(22)6-7-16(17)21(28)26(3)4/h6-11,13H,1-5H3,(H2,23,24)/t13-/m1/s1.
What are the key properties of 2-[(1~{r})-1-[2-Azanyl-5-(1,3-Dimethylpyrazol-4-Yl)pyridin-3-Yl]oxyethyl]-4-Fluoranyl-~{n},~{n}-Dimethyl-Benzamide?
2-[(1~{r})-1-[2-Azanyl-5-(1,3-Dimethylpyrazol-4-Yl)pyridin-3-Yl]oxyethyl]-4-Fluoranyl-~{n},~{n}-Dimethyl-Benzamide has a molecular weight of 397.40 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1~{r})-1-[2-Azanyl-5-(1,3-Dimethylpyrazol-4-Yl)pyridin-3-Yl]oxyethyl]-4-Fluoranyl-~{n},~{n}-Dimethyl-Benzamide is sourced from PubChem (CID 90644195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).