N-[3-[[[6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-3-iodo-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide

C34H33F4IN6O4S — CID 138677495

IUPACN-[3-[[[6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-3-iodo-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
SMILESCN(c1ncccc1CNc1nc(-c2cc(F)c(OCc3ccccc3)cc2CC(F)(F)F)cc2c1c(I)nn2C1CCCCO1)S(C)(=O)=O
InChIInChI=1S/C34H33F4IN6O4S/c1-44(50(2,46)47)33-22(11-8-13-40-33)19-41-32-30-27(45(43-31(30)39)29-12-6-7-14-48-29)17-26(42-32)24-16-25(35)28(15-23(24)18-34(36,37)38)49-20-21-9-4-3-5-10-21/h3-5,8-11,13,15-17,29H,6-7,12,14,18-20H2,1-2H3,(H,41,42)
InChIKeyITRZJFCDHDLMFO-UHFFFAOYSA-N
MW824.64 g/mol
LogP7.63
Rot. Bonds11

About N-[3-[[[6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-3-iodo-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide

N-[3-[[[6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-3-iodo-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide (PubChem CID 138677495) has the molecular formula C34H33F4IN6O4S and a molecular weight of 824.64 g/mol. Its IUPAC name is N-[3-[[[6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-3-iodo-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[[[6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-3-iodo-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
PubChem CID138677495
Molecular FormulaC34H33F4IN6O4S
Molecular Weight824.64 g/mol
Exact Mass824.13
IUPAC NameN-[3-[[[6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-3-iodo-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
SMILESCN(c1ncccc1CNc1nc(-c2cc(F)c(OCc3ccccc3)cc2CC(F)(F)F)cc2c1c(I)nn2C1CCCCO1)S(C)(=O)=O
InChIInChI=1S/C34H33F4IN6O4S/c1-44(50(2,46)47)33-22(11-8-13-40-33)19-41-32-30-27(45(43-31(30)39)29-12-6-7-14-48-29)17-26(42-32)24-16-25(35)28(15-23(24)18-34(36,37)38)49-20-21-9-4-3-5-10-21/h3-5,8-11,13,15-17,29H,6-7,12,14,18-20H2,1-2H3,(H,41,42)
InChIKeyITRZJFCDHDLMFO-UHFFFAOYSA-N
XLogP7.63
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.64
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[3-[[[6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-3-iodo-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide with MolForge

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Related Compounds

3-[4-[3-Fluoro-5-(2-pyridin-3-ylethyl)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 72694740
3-[4-[3-Fluoro-5-(2-pyridin-2-ylethyl)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 72694840
US11247990, Example 270
CID 138715478
US11247990, Example 317
CID 138715521
US11247990, Example 318
CID 138715523
US12421228, Example 51
CID 155235215
US12421228, Example 54
CID 155235222
US12421228, Example 42
CID 155235326
US12421228, Example 34
CID 155235414
US12421228, Example 12
CID 155239849
US12421228, Example 11
CID 155239852
US12421228, Example 52
CID 155239985

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-3-iodo-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[3-[[[6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-3-iodo-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide (CID 138677495) is N-[3-[[[6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-3-iodo-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[3-[[[6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-3-iodo-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[3-[[[6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-3-iodo-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide is CN(c1ncccc1CNc1nc(-c2cc(F)c(OCc3ccccc3)cc2CC(F)(F)F)cc2c1c(I)nn2C1CCCCO1)S(C)(=O)=O.
What is the InChIKey of N-[3-[[[6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-3-iodo-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
The InChIKey is ITRZJFCDHDLMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F4IN6O4S/c1-44(50(2,46)47)33-22(11-8-13-40-33)19-41-32-30-27(45(43-31(30)39)29-12-6-7-14-48-29)17-26(42-32)24-16-25(35)28(15-23(24)18-34(36,37)38)49-20-21-9-4-3-5-10-21/h3-5,8-11,13,15-17,29H,6-7,12,14,18-20H2,1-2H3,(H,41,42).
What are the key properties of N-[3-[[[6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-3-iodo-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
N-[3-[[[6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-3-iodo-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide has a molecular weight of 824.64 g/mol, XLogP of 7.63, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-3-iodo-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 138677495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).