tert-butyl (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-carboxylate

C27H34F3N9O4 — CID 139339146

IUPACtert-butyl (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-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3nn(C4CCCCO4)c4nc(/C(N)=N/O)ccc34)n2)C1
InChIInChI=1S/C27H34F3N9O4/c1-26(2,3)43-25(40)38-11-6-7-15(14-38)33-24-32-13-17(27(28,29)30)21(35-24)20-16-9-10-18(22(31)37-41)34-23(16)39(36-20)19-8-4-5-12-42-19/h9-10,13,15,19,41H,4-8,11-12,14H2,1-3H3,(H2,31,37)(H,32,33,35)/t15-,19?/m0/s1
InChIKeyIQHBSCVUEOYNCS-FUKCDUGKSA-N
MW605.62 g/mol
LogP4.51
Rot. Bonds5

About tert-butyl (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-carboxylate

tert-butyl (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-carboxylate (PubChem CID 139339146) has the molecular formula C27H34F3N9O4 and a molecular weight of 605.62 g/mol. Its IUPAC name is tert-butyl (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-carboxylate.

Molecular Properties

Compound Nametert-butyl (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-carboxylate
PubChem CID139339146
Molecular FormulaC27H34F3N9O4
Molecular Weight605.62 g/mol
Exact Mass605.27
IUPAC Nametert-butyl (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-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3nn(C4CCCCO4)c4nc(/C(N)=N/O)ccc34)n2)C1
InChIInChI=1S/C27H34F3N9O4/c1-26(2,3)43-25(40)38-11-6-7-15(14-38)33-24-32-13-17(27(28,29)30)21(35-24)20-16-9-10-18(22(31)37-41)34-23(16)39(36-20)19-8-4-5-12-42-19/h9-10,13,15,19,41H,4-8,11-12,14H2,1-3H3,(H2,31,37)(H,32,33,35)/t15-,19?/m0/s1
InChIKeyIQHBSCVUEOYNCS-FUKCDUGKSA-N
XLogP4.51
TPSA165.90 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.62
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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'}

Analyze tert-butyl (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-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (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-carboxylate?
The IUPAC name of tert-butyl (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-carboxylate (CID 139339146) is tert-butyl (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-carboxylate.
What is the SMILES notation for tert-butyl (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-carboxylate?
The canonical SMILES for tert-butyl (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-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3nn(C4CCCCO4)c4nc(/C(N)=N/O)ccc34)n2)C1.
What is the InChIKey of tert-butyl (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-carboxylate?
The InChIKey is IQHBSCVUEOYNCS-FUKCDUGKSA-N. The full InChI is InChI=1S/C27H34F3N9O4/c1-26(2,3)43-25(40)38-11-6-7-15(14-38)33-24-32-13-17(27(28,29)30)21(35-24)20-16-9-10-18(22(31)37-41)34-23(16)39(36-20)19-8-4-5-12-42-19/h9-10,13,15,19,41H,4-8,11-12,14H2,1-3H3,(H2,31,37)(H,32,33,35)/t15-,19?/m0/s1.
What are the key properties of tert-butyl (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-carboxylate?
tert-butyl (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-carboxylate has a molecular weight of 605.62 g/mol, XLogP of 4.51, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (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-carboxylate is sourced from PubChem (CID 139339146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).