(2S,5S)-5-[[4-[6-[(Z)-N'-hydroxycarbamimidoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid

C24H28F3N9O4 — CID 139331049

IUPAC(2S,5S)-5-[[4-[6-[(Z)-N'-hydroxycarbamimidoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid
SMILESC[C@H]1CC[C@H](Nc2ncc(C(F)(F)F)c(-c3nn(C4CCCCO4)c4nc(/C(N)=N/O)ccc34)n2)CN1C(=O)O
InChIInChI=1S/C24H28F3N9O4/c1-12-5-6-13(11-35(12)23(37)38)30-22-29-10-15(24(25,26)27)19(32-22)18-14-7-8-16(20(28)34-39)31-21(14)36(33-18)17-4-2-3-9-40-17/h7-8,10,12-13,17,39H,2-6,9,11H2,1H3,(H2,28,34)(H,37,38)(H,29,30,32)/t12-,13-,17?/m0/s1
InChIKeyPJNJXFMJUURCHA-RNWUTADCSA-N
MW563.54 g/mol
LogP3.64
Rot. Bonds5

About (2S,5S)-5-[[4-[6-[(Z)-N'-hydroxycarbamimidoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid

(2S,5S)-5-[[4-[6-[(Z)-N'-hydroxycarbamimidoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid (PubChem CID 139331049) has the molecular formula C24H28F3N9O4 and a molecular weight of 563.54 g/mol. Its IUPAC name is (2S,5S)-5-[[4-[6-[(Z)-N'-hydroxycarbamimidoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,5S)-5-[[4-[6-[(Z)-N'-hydroxycarbamimidoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid
PubChem CID139331049
Molecular FormulaC24H28F3N9O4
Molecular Weight563.54 g/mol
Exact Mass563.22
IUPAC Name(2S,5S)-5-[[4-[6-[(Z)-N'-hydroxycarbamimidoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid
SMILESC[C@H]1CC[C@H](Nc2ncc(C(F)(F)F)c(-c3nn(C4CCCCO4)c4nc(/C(N)=N/O)ccc34)n2)CN1C(=O)O
InChIInChI=1S/C24H28F3N9O4/c1-12-5-6-13(11-35(12)23(37)38)30-22-29-10-15(24(25,26)27)19(32-22)18-14-7-8-16(20(28)34-39)31-21(14)36(33-18)17-4-2-3-9-40-17/h7-8,10,12-13,17,39H,2-6,9,11H2,1H3,(H2,28,34)(H,37,38)(H,29,30,32)/t12-,13-,17?/m0/s1
InChIKeyPJNJXFMJUURCHA-RNWUTADCSA-N
XLogP3.64
TPSA176.90 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.54
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-[[4-[6-[(Z)-N'-hydroxycarbamimidoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid?
The IUPAC name of (2S,5S)-5-[[4-[6-[(Z)-N'-hydroxycarbamimidoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid (CID 139331049) is (2S,5S)-5-[[4-[6-[(Z)-N'-hydroxycarbamimidoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid.
What is the SMILES notation for (2S,5S)-5-[[4-[6-[(Z)-N'-hydroxycarbamimidoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid?
The canonical SMILES for (2S,5S)-5-[[4-[6-[(Z)-N'-hydroxycarbamimidoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid is C[C@H]1CC[C@H](Nc2ncc(C(F)(F)F)c(-c3nn(C4CCCCO4)c4nc(/C(N)=N/O)ccc34)n2)CN1C(=O)O.
What is the InChIKey of (2S,5S)-5-[[4-[6-[(Z)-N'-hydroxycarbamimidoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid?
The InChIKey is PJNJXFMJUURCHA-RNWUTADCSA-N. The full InChI is InChI=1S/C24H28F3N9O4/c1-12-5-6-13(11-35(12)23(37)38)30-22-29-10-15(24(25,26)27)19(32-22)18-14-7-8-16(20(28)34-39)31-21(14)36(33-18)17-4-2-3-9-40-17/h7-8,10,12-13,17,39H,2-6,9,11H2,1H3,(H2,28,34)(H,37,38)(H,29,30,32)/t12-,13-,17?/m0/s1.
What are the key properties of (2S,5S)-5-[[4-[6-[(Z)-N'-hydroxycarbamimidoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid?
(2S,5S)-5-[[4-[6-[(Z)-N'-hydroxycarbamimidoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid has a molecular weight of 563.54 g/mol, XLogP of 3.64, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-[[4-[6-[(Z)-N'-hydroxycarbamimidoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid is sourced from PubChem (CID 139331049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).