4-[4-amino-1-[(3R)-1-tert-butylpiperidin-3-yl]-7-iodopyrazolo[4,5-c]pyridin-3-yl]-3-fluoro-N-pyridin-2-ylbenzamide

C27H29FIN7O — CID 142516009

IUPAC4-[4-amino-1-[(3R)-1-tert-butylpiperidin-3-yl]-7-iodopyrazolo[4,5-c]pyridin-3-yl]-3-fluoro-N-pyridin-2-ylbenzamide
SMILESCC(C)(C)N1CCC[C@@H](n2nc(-c3ccc(C(=O)Nc4ccccn4)cc3F)c3c(N)ncc(I)c32)C1
InChIInChI=1S/C27H29FIN7O/c1-27(2,3)35-12-6-7-17(15-35)36-24-20(29)14-32-25(30)22(24)23(34-36)18-10-9-16(13-19(18)28)26(37)33-21-8-4-5-11-31-21/h4-5,8-11,13-14,17H,6-7,12,15H2,1-3H3,(H2,30,32)(H,31,33,37)/t17-/m1/s1
InChIKeyBVRXQWHHEPIJNT-QGZVFWFLSA-N
MW613.48 g/mol
LogP5.51
Rot. Bonds4

About 4-[4-amino-1-[(3R)-1-tert-butylpiperidin-3-yl]-7-iodopyrazolo[4,5-c]pyridin-3-yl]-3-fluoro-N-pyridin-2-ylbenzamide

4-[4-amino-1-[(3R)-1-tert-butylpiperidin-3-yl]-7-iodopyrazolo[4,5-c]pyridin-3-yl]-3-fluoro-N-pyridin-2-ylbenzamide (PubChem CID 142516009) has the molecular formula C27H29FIN7O and a molecular weight of 613.48 g/mol. Its IUPAC name is 4-[4-amino-1-[(3R)-1-tert-butylpiperidin-3-yl]-7-iodopyrazolo[4,5-c]pyridin-3-yl]-3-fluoro-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[4-amino-1-[(3R)-1-tert-butylpiperidin-3-yl]-7-iodopyrazolo[4,5-c]pyridin-3-yl]-3-fluoro-N-pyridin-2-ylbenzamide
PubChem CID142516009
Molecular FormulaC27H29FIN7O
Molecular Weight613.48 g/mol
Exact Mass613.15
IUPAC Name4-[4-amino-1-[(3R)-1-tert-butylpiperidin-3-yl]-7-iodopyrazolo[4,5-c]pyridin-3-yl]-3-fluoro-N-pyridin-2-ylbenzamide
SMILESCC(C)(C)N1CCC[C@@H](n2nc(-c3ccc(C(=O)Nc4ccccn4)cc3F)c3c(N)ncc(I)c32)C1
InChIInChI=1S/C27H29FIN7O/c1-27(2,3)35-12-6-7-17(15-35)36-24-20(29)14-32-25(30)22(24)23(34-36)18-10-9-16(13-19(18)28)26(37)33-21-8-4-5-11-31-21/h4-5,8-11,13-14,17H,6-7,12,15H2,1-3H3,(H2,30,32)(H,31,33,37)/t17-/m1/s1
InChIKeyBVRXQWHHEPIJNT-QGZVFWFLSA-N
XLogP5.51
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.48
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-[4-amino-7-cyano-1-[(3R)-piperidin-3-yl]pyrazolo[4,5-c]pyridin-3-yl]-3-fluoro-N-pyridin-2-ylbenzamide;hydrochloride
CID 142749954
tert-butyl (3R)-3-[4-amino-7-chloro-3-[2-methoxy-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate
CID 142749942
4-[4-amino-7-chloro-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]-3-methoxy-N-pyridin-2-ylbenzamide
CID 146524150
4-[4-amino-1-(azetidin-3-yl)-7-chloropyrazolo[4,5-c]pyridin-3-yl]-3-chloro-N-pyridin-2-ylbenzamide
CID 137412171
4-[4-amino-1-(1-but-2-ynoylpiperidin-3-yl)-7-chloropyrazolo[4,5-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide
CID 134521396
4-[4-amino-7-chloro-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,5-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide
CID 134521503
4-[4-amino-7-cyano-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,5-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide
CID 134521314
4-[4-amino-1-[(1R,4R)-2-(3-cyclopropyl-2-isocyanoprop-2-enoyl)-2-azabicyclo[2.2.1]heptan-6-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluoro-N-pyridin-2-ylbenzamide
CID 157217086
4-(4-amino-7-anilino-1-piperidin-3-ylpyrazolo[4,5-c]pyridin-3-yl)-N-pyridin-2-ylbenzamide
CID 146524085
4-[4-amino-1-[1-(2-fluoro-2-methylpropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71222862
2-cyclopropyl-1,3-dioxo-N-pyridin-2-ylisoindole-5-carboxamide
CID 29133038
4-[(2R)-19-amino-7-hydroxy-1,8,18,22-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-16,18,20(23),21-tetraen-21-yl]-N-pyridin-2-ylbenzamide
CID 168935185

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-[(3R)-1-tert-butylpiperidin-3-yl]-7-iodopyrazolo[4,5-c]pyridin-3-yl]-3-fluoro-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[4-amino-1-[(3R)-1-tert-butylpiperidin-3-yl]-7-iodopyrazolo[4,5-c]pyridin-3-yl]-3-fluoro-N-pyridin-2-ylbenzamide (CID 142516009) is 4-[4-amino-1-[(3R)-1-tert-butylpiperidin-3-yl]-7-iodopyrazolo[4,5-c]pyridin-3-yl]-3-fluoro-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[4-amino-1-[(3R)-1-tert-butylpiperidin-3-yl]-7-iodopyrazolo[4,5-c]pyridin-3-yl]-3-fluoro-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[4-amino-1-[(3R)-1-tert-butylpiperidin-3-yl]-7-iodopyrazolo[4,5-c]pyridin-3-yl]-3-fluoro-N-pyridin-2-ylbenzamide is CC(C)(C)N1CCC[C@@H](n2nc(-c3ccc(C(=O)Nc4ccccn4)cc3F)c3c(N)ncc(I)c32)C1.
What is the InChIKey of 4-[4-amino-1-[(3R)-1-tert-butylpiperidin-3-yl]-7-iodopyrazolo[4,5-c]pyridin-3-yl]-3-fluoro-N-pyridin-2-ylbenzamide?
The InChIKey is BVRXQWHHEPIJNT-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H29FIN7O/c1-27(2,3)35-12-6-7-17(15-35)36-24-20(29)14-32-25(30)22(24)23(34-36)18-10-9-16(13-19(18)28)26(37)33-21-8-4-5-11-31-21/h4-5,8-11,13-14,17H,6-7,12,15H2,1-3H3,(H2,30,32)(H,31,33,37)/t17-/m1/s1.
What are the key properties of 4-[4-amino-1-[(3R)-1-tert-butylpiperidin-3-yl]-7-iodopyrazolo[4,5-c]pyridin-3-yl]-3-fluoro-N-pyridin-2-ylbenzamide?
4-[4-amino-1-[(3R)-1-tert-butylpiperidin-3-yl]-7-iodopyrazolo[4,5-c]pyridin-3-yl]-3-fluoro-N-pyridin-2-ylbenzamide has a molecular weight of 613.48 g/mol, XLogP of 5.51, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-1-[(3R)-1-tert-butylpiperidin-3-yl]-7-iodopyrazolo[4,5-c]pyridin-3-yl]-3-fluoro-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 142516009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).