(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

C18H23FN8O2 — CID 175135845

IUPAC(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
SMILESCCn1cc(Nc2nc(N[C@H]3CN(C(=O)O)CC[C@H]3C)c3c(F)c[nH]c3n2)cn1
InChIInChI=1S/C18H23FN8O2/c1-3-27-8-11(6-21-27)22-17-24-15-14(12(19)7-20-15)16(25-17)23-13-9-26(18(28)29)5-4-10(13)2/h6-8,10,13H,3-5,9H2,1-2H3,(H,28,29)(H3,20,22,23,24,25)/t10-,13+/m1/s1
InChIKeyPAAYXHPFFXTJDF-MFKMUULPSA-N
MW402.43 g/mol
LogP2.86
Rot. Bonds5

About (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

(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 (PubChem CID 175135845) has the molecular formula C18H23FN8O2 and a molecular weight of 402.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID175135845
Molecular FormulaC18H23FN8O2
Molecular Weight402.43 g/mol
Exact Mass402.19
IUPAC Name(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
SMILESCCn1cc(Nc2nc(N[C@H]3CN(C(=O)O)CC[C@H]3C)c3c(F)c[nH]c3n2)cn1
InChIInChI=1S/C18H23FN8O2/c1-3-27-8-11(6-21-27)22-17-24-15-14(12(19)7-20-15)16(25-17)23-13-9-26(18(28)29)5-4-10(13)2/h6-8,10,13H,3-5,9H2,1-2H3,(H,28,29)(H3,20,22,23,24,25)/t10-,13+/m1/s1
InChIKeyPAAYXHPFFXTJDF-MFKMUULPSA-N
XLogP2.86
TPSA123.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCn1cc(Nc2nc(N[C@H]3CN(C(=O)O)CC[C@H]3C)c3c(F)c[nH]c3n2)cn1.
What is the InChIKey of (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?
The InChIKey is PAAYXHPFFXTJDF-MFKMUULPSA-N. The full InChI is InChI=1S/C18H23FN8O2/c1-3-27-8-11(6-21-27)22-17-24-15-14(12(19)7-20-15)16(25-17)23-13-9-26(18(28)29)5-4-10(13)2/h6-8,10,13H,3-5,9H2,1-2H3,(H,28,29)(H3,20,22,23,24,25)/t10-,13+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 402.43 g/mol, XLogP of 2.86, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 175135845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).