N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-(oxan-4-yl)ethynyl]-3-pyridinyl]-1-methylindazol-3-yl]methanesulfonamide

About N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-(oxan-4-yl)ethynyl]-3-pyridinyl]-1-methylindazol-3-yl]methanesulfonamide

N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-(oxan-4-yl)ethynyl]-3-pyridinyl]-1-methylindazol-3-yl]methanesulfonamide (PubChem CID 118955331) has the molecular formula C29H29F2N5O3S and a molecular weight of 565.65 g/mol. Its IUPAC name is N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-(oxan-4-yl)ethynyl]-3-pyridinyl]-1-methylindazol-3-yl]methanesulfonamide.

Molecular Properties

Compound Name	N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-(oxan-4-yl)ethynyl]-3-pyridinyl]-1-methylindazol-3-yl]methanesulfonamide
PubChem CID	118955331
Molecular Formula	C29H29F2N5O3S
Molecular Weight	565.65 g/mol
Exact Mass	565.20
IUPAC Name	N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-(oxan-4-yl)ethynyl]-3-pyridinyl]-1-methylindazol-3-yl]methanesulfonamide
SMILES	Cn1nc(NS(C)(=O)=O)c2cccc(-c3ccc(C#CC4CCOCC4)nc3[C@@H](N)Cc3cc(F)cc(F)c3)c21
InChI	InChI=1S/C29H29F2N5O3S/c1-36-28-24(4-3-5-25(28)29(34-36)35-40(2,37)38)23-9-8-22(7-6-18-10-12-39-13-11-18)33-27(23)26(32)16-19-14-20(30)17-21(31)15-19/h3-5,8-9,14-15,17-18,26H,10-13,16,32H2,1-2H3,(H,34,35)/t26-/m0/s1
InChIKey	LXUGZAZJYBYCQJ-SANMLTNESA-N
XLogP	4.31
TPSA	112.13 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.65
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-(oxan-4-yl)ethynyl]-3-pyridinyl]-1-methylindazol-3-yl]methanesulfonamide?

The IUPAC name of N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-(oxan-4-yl)ethynyl]-3-pyridinyl]-1-methylindazol-3-yl]methanesulfonamide (CID 118955331) is N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-(oxan-4-yl)ethynyl]-3-pyridinyl]-1-methylindazol-3-yl]methanesulfonamide.

What is the SMILES notation for N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-(oxan-4-yl)ethynyl]-3-pyridinyl]-1-methylindazol-3-yl]methanesulfonamide?

The canonical SMILES for N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-(oxan-4-yl)ethynyl]-3-pyridinyl]-1-methylindazol-3-yl]methanesulfonamide is Cn1nc(NS(C)(=O)=O)c2cccc(-c3ccc(C#CC4CCOCC4)nc3[C@@H](N)Cc3cc(F)cc(F)c3)c21.

What is the InChIKey of N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-(oxan-4-yl)ethynyl]-3-pyridinyl]-1-methylindazol-3-yl]methanesulfonamide?

The InChIKey is LXUGZAZJYBYCQJ-SANMLTNESA-N. The full InChI is InChI=1S/C29H29F2N5O3S/c1-36-28-24(4-3-5-25(28)29(34-36)35-40(2,37)38)23-9-8-22(7-6-18-10-12-39-13-11-18)33-27(23)26(32)16-19-14-20(30)17-21(31)15-19/h3-5,8-9,14-15,17-18,26H,10-13,16,32H2,1-2H3,(H,34,35)/t26-/m0/s1.

What are the key properties of N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-(oxan-4-yl)ethynyl]-3-pyridinyl]-1-methylindazol-3-yl]methanesulfonamide?

N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-(oxan-4-yl)ethynyl]-3-pyridinyl]-1-methylindazol-3-yl]methanesulfonamide has a molecular weight of 565.65 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-(oxan-4-yl)ethynyl]-3-pyridinyl]-1-methylindazol-3-yl]methanesulfonamide is sourced from PubChem (CID 118955331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).