N-[2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]oxane-4-sulfonamide

C30H28F2N6O5S — CID 134448841

IUPACN-[2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]oxane-4-sulfonamide
SMILESCc1cc2cc(C(=O)c3cnn(-c4cnc(Oc5c(F)cccc5F)cc4C)c3N)[nH]c2cc1NS(=O)(=O)C1CCOCC1
InChIInChI=1S/C30H28F2N6O5S/c1-16-10-18-12-25(36-24(18)13-23(16)37-44(40,41)19-6-8-42-9-7-19)28(39)20-14-35-38(30(20)33)26-15-34-27(11-17(26)2)43-29-21(31)4-3-5-22(29)32/h3-5,10-15,19,36-37H,6-9,33H2,1-2H3
InChIKeyLTHNNOWDTILFDK-UHFFFAOYSA-N
MW622.65 g/mol
LogP5.17
Rot. Bonds8

About N-[2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]oxane-4-sulfonamide

N-[2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]oxane-4-sulfonamide (PubChem CID 134448841) has the molecular formula C30H28F2N6O5S and a molecular weight of 622.65 g/mol. Its IUPAC name is N-[2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]oxane-4-sulfonamide.

Molecular Properties

Compound NameN-[2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]oxane-4-sulfonamide
PubChem CID134448841
Molecular FormulaC30H28F2N6O5S
Molecular Weight622.65 g/mol
Exact Mass622.18
IUPAC NameN-[2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]oxane-4-sulfonamide
SMILESCc1cc2cc(C(=O)c3cnn(-c4cnc(Oc5c(F)cccc5F)cc4C)c3N)[nH]c2cc1NS(=O)(=O)C1CCOCC1
InChIInChI=1S/C30H28F2N6O5S/c1-16-10-18-12-25(36-24(18)13-23(16)37-44(40,41)19-6-8-42-9-7-19)28(39)20-14-35-38(30(20)33)26-15-34-27(11-17(26)2)43-29-21(31)4-3-5-22(29)32/h3-5,10-15,19,36-37H,6-9,33H2,1-2H3
InChIKeyLTHNNOWDTILFDK-UHFFFAOYSA-N
XLogP5.17
TPSA154.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.65
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]oxane-4-sulfonamide?
The IUPAC name of N-[2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]oxane-4-sulfonamide (CID 134448841) is N-[2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]oxane-4-sulfonamide.
What is the SMILES notation for N-[2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]oxane-4-sulfonamide?
The canonical SMILES for N-[2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]oxane-4-sulfonamide is Cc1cc2cc(C(=O)c3cnn(-c4cnc(Oc5c(F)cccc5F)cc4C)c3N)[nH]c2cc1NS(=O)(=O)C1CCOCC1.
What is the InChIKey of N-[2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]oxane-4-sulfonamide?
The InChIKey is LTHNNOWDTILFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N6O5S/c1-16-10-18-12-25(36-24(18)13-23(16)37-44(40,41)19-6-8-42-9-7-19)28(39)20-14-35-38(30(20)33)26-15-34-27(11-17(26)2)43-29-21(31)4-3-5-22(29)32/h3-5,10-15,19,36-37H,6-9,33H2,1-2H3.
What are the key properties of N-[2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]oxane-4-sulfonamide?
N-[2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]oxane-4-sulfonamide has a molecular weight of 622.65 g/mol, XLogP of 5.17, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]oxane-4-sulfonamide is sourced from PubChem (CID 134448841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).