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

C23H26F3N9O4 — CID 139331115

IUPAC(3S)-3-[[4-[6-[(Z)-N'-hydroxycarbamimidoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
SMILESN/C(=N\O)c1ccc2c(-c3nc(N[C@H]4CCCN(C(=O)O)C4)ncc3C(F)(F)F)nn(C3CCCCO3)c2n1
InChIInChI=1S/C23H26F3N9O4/c24-23(25,26)14-10-28-21(29-12-4-3-8-34(11-12)22(36)37)31-18(14)17-13-6-7-15(19(27)33-38)30-20(13)35(32-17)16-5-1-2-9-39-16/h6-7,10,12,16,38H,1-5,8-9,11H2,(H2,27,33)(H,36,37)(H,28,29,31)/t12-,16?/m0/s1
InChIKeyLTRSXWQKNJJTOD-HKALDPMFSA-N
MW549.51 g/mol
LogP3.26
Rot. Bonds5

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

(3S)-3-[[4-[6-[(Z)-N'-hydroxycarbamimidoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (PubChem CID 139331115) has the molecular formula C23H26F3N9O4 and a molecular weight of 549.51 g/mol. Its IUPAC name is (3S)-3-[[4-[6-[(Z)-N'-hydroxycarbamimidoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[[4-[6-[(Z)-N'-hydroxycarbamimidoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
PubChem CID139331115
Molecular FormulaC23H26F3N9O4
Molecular Weight549.51 g/mol
Exact Mass549.21
IUPAC Name(3S)-3-[[4-[6-[(Z)-N'-hydroxycarbamimidoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
SMILESN/C(=N\O)c1ccc2c(-c3nc(N[C@H]4CCCN(C(=O)O)C4)ncc3C(F)(F)F)nn(C3CCCCO3)c2n1
InChIInChI=1S/C23H26F3N9O4/c24-23(25,26)14-10-28-21(29-12-4-3-8-34(11-12)22(36)37)31-18(14)17-13-6-7-15(19(27)33-38)30-20(13)35(32-17)16-5-1-2-9-39-16/h6-7,10,12,16,38H,1-5,8-9,11H2,(H2,27,33)(H,36,37)(H,28,29,31)/t12-,16?/m0/s1
InChIKeyLTRSXWQKNJJTOD-HKALDPMFSA-N
XLogP3.26
TPSA176.90 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.51
LogP ≤ 53.26
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 (3S)-3-[[4-[6-[(Z)-N'-hydroxycarbamimidoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[[4-[6-[(Z)-N'-hydroxycarbamimidoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (CID 139331115) is (3S)-3-[[4-[6-[(Z)-N'-hydroxycarbamimidoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[[4-[6-[(Z)-N'-hydroxycarbamimidoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[[4-[6-[(Z)-N'-hydroxycarbamimidoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is N/C(=N\O)c1ccc2c(-c3nc(N[C@H]4CCCN(C(=O)O)C4)ncc3C(F)(F)F)nn(C3CCCCO3)c2n1.
What is the InChIKey of (3S)-3-[[4-[6-[(Z)-N'-hydroxycarbamimidoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
The InChIKey is LTRSXWQKNJJTOD-HKALDPMFSA-N. The full InChI is InChI=1S/C23H26F3N9O4/c24-23(25,26)14-10-28-21(29-12-4-3-8-34(11-12)22(36)37)31-18(14)17-13-6-7-15(19(27)33-38)30-20(13)35(32-17)16-5-1-2-9-39-16/h6-7,10,12,16,38H,1-5,8-9,11H2,(H2,27,33)(H,36,37)(H,28,29,31)/t12-,16?/m0/s1.
What are the key properties of (3S)-3-[[4-[6-[(Z)-N'-hydroxycarbamimidoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
(3S)-3-[[4-[6-[(Z)-N'-hydroxycarbamimidoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 549.51 g/mol, XLogP of 3.26, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-[6-[(Z)-N'-hydroxycarbamimidoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 139331115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).