(2S)-2-(cyanomethyl)-4-[2-[[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid

C20H28FN7O3 — CID 138611132

IUPAC(2S)-2-(cyanomethyl)-4-[2-[[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
SMILESCN1C[C@H](F)C[C@@H]1COc1nc2c(c(N3CCN(C(=O)O)[C@@H](CC#N)C3)n1)CCNC2
InChIInChI=1S/C20H28FN7O3/c1-26-10-13(21)8-15(26)12-31-19-24-17-9-23-5-3-16(17)18(25-19)27-6-7-28(20(29)30)14(11-27)2-4-22/h13-15,23H,2-3,5-12H2,1H3,(H,29,30)/t13-,14+,15-/m1/s1
InChIKeyXOIHIYZXQJQINQ-QLFBSQMISA-N
MW433.49 g/mol
LogP0.63
Rot. Bonds5

About (2S)-2-(cyanomethyl)-4-[2-[[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid

(2S)-2-(cyanomethyl)-4-[2-[[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (PubChem CID 138611132) has the molecular formula C20H28FN7O3 and a molecular weight of 433.49 g/mol. Its IUPAC name is (2S)-2-(cyanomethyl)-4-[2-[[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-(cyanomethyl)-4-[2-[[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
PubChem CID138611132
Molecular FormulaC20H28FN7O3
Molecular Weight433.49 g/mol
Exact Mass433.22
IUPAC Name(2S)-2-(cyanomethyl)-4-[2-[[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
SMILESCN1C[C@H](F)C[C@@H]1COc1nc2c(c(N3CCN(C(=O)O)[C@@H](CC#N)C3)n1)CCNC2
InChIInChI=1S/C20H28FN7O3/c1-26-10-13(21)8-15(26)12-31-19-24-17-9-23-5-3-16(17)18(25-19)27-6-7-28(20(29)30)14(11-27)2-4-22/h13-15,23H,2-3,5-12H2,1H3,(H,29,30)/t13-,14+,15-/m1/s1
InChIKeyXOIHIYZXQJQINQ-QLFBSQMISA-N
XLogP0.63
TPSA117.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyanomethyl)-4-[2-[[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?
The IUPAC name of (2S)-2-(cyanomethyl)-4-[2-[[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (CID 138611132) is (2S)-2-(cyanomethyl)-4-[2-[[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-(cyanomethyl)-4-[2-[[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?
The canonical SMILES for (2S)-2-(cyanomethyl)-4-[2-[[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is CN1C[C@H](F)C[C@@H]1COc1nc2c(c(N3CCN(C(=O)O)[C@@H](CC#N)C3)n1)CCNC2.
What is the InChIKey of (2S)-2-(cyanomethyl)-4-[2-[[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?
The InChIKey is XOIHIYZXQJQINQ-QLFBSQMISA-N. The full InChI is InChI=1S/C20H28FN7O3/c1-26-10-13(21)8-15(26)12-31-19-24-17-9-23-5-3-16(17)18(25-19)27-6-7-28(20(29)30)14(11-27)2-4-22/h13-15,23H,2-3,5-12H2,1H3,(H,29,30)/t13-,14+,15-/m1/s1.
What are the key properties of (2S)-2-(cyanomethyl)-4-[2-[[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?
(2S)-2-(cyanomethyl)-4-[2-[[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 433.49 g/mol, XLogP of 0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyanomethyl)-4-[2-[[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 138611132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).