N-[7-[5-amino-2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide

C22H21ClF2N6O2S — CID 90281578

IUPACN-[7-[5-amino-2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide
SMILESCn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3cc(N)cnc3[C@@H](N)Cc3cc(F)cc(F)c3)c21
InChIInChI=1S/C22H21ClF2N6O2S/c1-31-21-15(3-4-17(23)19(21)22(29-31)30-34(2,32)33)16-9-14(26)10-28-20(16)18(27)7-11-5-12(24)8-13(25)6-11/h3-6,8-10,18H,7,26-27H2,1-2H3,(H,29,30)/t18-/m0/s1
InChIKeyJEOCRWCFJXVLMR-SFHVURJKSA-N
MW506.97 g/mol
LogP3.76
Rot. Bonds6

About N-[7-[5-amino-2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide

N-[7-[5-amino-2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide (PubChem CID 90281578) has the molecular formula C22H21ClF2N6O2S and a molecular weight of 506.97 g/mol. Its IUPAC name is N-[7-[5-amino-2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[7-[5-amino-2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide
PubChem CID90281578
Molecular FormulaC22H21ClF2N6O2S
Molecular Weight506.97 g/mol
Exact Mass506.11
IUPAC NameN-[7-[5-amino-2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide
SMILESCn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3cc(N)cnc3[C@@H](N)Cc3cc(F)cc(F)c3)c21
InChIInChI=1S/C22H21ClF2N6O2S/c1-31-21-15(3-4-17(23)19(21)22(29-31)30-34(2,32)33)16-9-14(26)10-28-20(16)18(27)7-11-5-12(24)8-13(25)6-11/h3-6,8-10,18H,7,26-27H2,1-2H3,(H,29,30)/t18-/m0/s1
InChIKeyJEOCRWCFJXVLMR-SFHVURJKSA-N
XLogP3.76
TPSA128.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.97
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[7-[5-amino-2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 131732937
N-[7-[6-[1-amino-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[3,4-b]pyridin-5-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide;hydrochloride
CID 135370986
N-[7-[5-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide
CID 150873391
[1-[5-bromo-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-tert-butylcarbamic acid
CID 118955195
tert-butyl N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5-cyano-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate
CID 90385738
N-[(1S)-1-[6-chloro-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2,2,2-trifluoroacetamide
CID 90281429
N-[1-[6-chloro-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2,2,2-trifluoroacetamide
CID 90281430
N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2,2,2-trifluoroacetamide
CID 90281453
tert-butyl N-[(1S)-1-[5-amino-6-bromo-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate
CID 90290198
N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-[(2R)-2-methylmorpholin-2-yl]ethynyl]-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide
CID 121345125
N-[7-[5-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide
CID 135371980
N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-(3-cyano-1-hydroxycyclobutyl)ethynyl]-4,5-didehydropyridin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide
CID 145080585

Frequently Asked Questions

What is the IUPAC name of N-[7-[5-amino-2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide?
The IUPAC name of N-[7-[5-amino-2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide (CID 90281578) is N-[7-[5-amino-2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide.
What is the SMILES notation for N-[7-[5-amino-2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide?
The canonical SMILES for N-[7-[5-amino-2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide is Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3cc(N)cnc3[C@@H](N)Cc3cc(F)cc(F)c3)c21.
What is the InChIKey of N-[7-[5-amino-2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide?
The InChIKey is JEOCRWCFJXVLMR-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21ClF2N6O2S/c1-31-21-15(3-4-17(23)19(21)22(29-31)30-34(2,32)33)16-9-14(26)10-28-20(16)18(27)7-11-5-12(24)8-13(25)6-11/h3-6,8-10,18H,7,26-27H2,1-2H3,(H,29,30)/t18-/m0/s1.
What are the key properties of N-[7-[5-amino-2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide?
N-[7-[5-amino-2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide has a molecular weight of 506.97 g/mol, XLogP of 3.76, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[5-amino-2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide is sourced from PubChem (CID 90281578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).