(3S,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidine-1-carboxylic acid

C18H22FN7O3 — CID 155144279

IUPAC(3S,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidine-1-carboxylic acid
SMILESCCn1cc(Nc2nc(O[C@H]3CN(C(=O)O)CC[C@H]3F)c3c(C)c[nH]c3n2)cn1
InChIInChI=1S/C18H22FN7O3/c1-3-26-8-11(7-21-26)22-17-23-15-14(10(2)6-20-15)16(24-17)29-13-9-25(18(27)28)5-4-12(13)19/h6-8,12-13H,3-5,9H2,1-2H3,(H,27,28)(H2,20,22,23,24)/t12-,13+/m1/s1
InChIKeyDRXVNXACAZFDAU-OLZOCXBDSA-N
MW403.42 g/mol
LogP2.70
Rot. Bonds5

About (3S,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidine-1-carboxylic acid

(3S,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidine-1-carboxylic acid (PubChem CID 155144279) has the molecular formula C18H22FN7O3 and a molecular weight of 403.42 g/mol. Its IUPAC name is (3S,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidine-1-carboxylic acid
PubChem CID155144279
Molecular FormulaC18H22FN7O3
Molecular Weight403.42 g/mol
Exact Mass403.18
IUPAC Name(3S,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidine-1-carboxylic acid
SMILESCCn1cc(Nc2nc(O[C@H]3CN(C(=O)O)CC[C@H]3F)c3c(C)c[nH]c3n2)cn1
InChIInChI=1S/C18H22FN7O3/c1-3-26-8-11(7-21-26)22-17-23-15-14(10(2)6-20-15)16(24-17)29-13-9-25(18(27)28)5-4-12(13)19/h6-8,12-13H,3-5,9H2,1-2H3,(H,27,28)(H2,20,22,23,24)/t12-,13+/m1/s1
InChIKeyDRXVNXACAZFDAU-OLZOCXBDSA-N
XLogP2.70
TPSA121.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3S,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methylpiperidine-1-carboxylic acid
CID 175135845
2-[(1-ethylpyrazol-4-yl)amino]-4-[(3R,4R)-4-fluoropiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 142615158
4-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 155165917
1-[3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 166666956
1-[(3R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 156807395
1-[3-[[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-2-fluoroprop-2-en-1-ol
CID 166675700
1-[(3R,4S)-4-fluoro-3-[[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one
CID 142615163
3-[[2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbaldehyde
CID 166675785
(E)-2-[3-[[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile
CID 155166004
1-[(3R,4S)-4-fluoro-3-[[2-(1,2-oxazol-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one
CID 142615162
1-[(2S,4R)-4-[[2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-2-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 156807365
(E)-2-[3-[[3-chloro-6-[(1-ethylpyrazol-4-yl)amino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile
CID 155166100

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidine-1-carboxylic acid?
The IUPAC name of (3S,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidine-1-carboxylic acid (CID 155144279) is (3S,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidine-1-carboxylic acid.
What is the SMILES notation for (3S,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidine-1-carboxylic acid?
The canonical SMILES for (3S,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidine-1-carboxylic acid is CCn1cc(Nc2nc(O[C@H]3CN(C(=O)O)CC[C@H]3F)c3c(C)c[nH]c3n2)cn1.
What is the InChIKey of (3S,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidine-1-carboxylic acid?
The InChIKey is DRXVNXACAZFDAU-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H22FN7O3/c1-3-26-8-11(7-21-26)22-17-23-15-14(10(2)6-20-15)16(24-17)29-13-9-25(18(27)28)5-4-12(13)19/h6-8,12-13H,3-5,9H2,1-2H3,(H,27,28)(H2,20,22,23,24)/t12-,13+/m1/s1.
What are the key properties of (3S,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidine-1-carboxylic acid?
(3S,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidine-1-carboxylic acid has a molecular weight of 403.42 g/mol, XLogP of 2.70, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 155144279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).