N-[3-[4-[2-(tert-butylamino)-4-pyridinyl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide

C32H37F3N6O3S — CID 66729660

IUPACN-[3-[4-[2-(tert-butylamino)-4-pyridinyl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide
SMILESCOCN(c1cccc(-c2nn(C3CCN(C)CC3)cc2-c2ccnc(NC(C)(C)C)c2)c1F)S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C32H37F3N6O3S/c1-32(2,3)37-29-17-21(11-14-36-29)25-19-40(23-12-15-39(4)16-13-23)38-31(25)24-7-6-8-27(30(24)35)41(20-44-5)45(42,43)28-18-22(33)9-10-26(28)34/h6-11,14,17-19,23H,12-13,15-16,20H2,1-5H3,(H,36,37)
InChIKeyURHKKFQEIAZGHD-UHFFFAOYSA-N
MW642.75 g/mol
LogP6.31
Rot. Bonds9

About N-[3-[4-[2-(tert-butylamino)-4-pyridinyl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide

N-[3-[4-[2-(tert-butylamino)-4-pyridinyl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide (PubChem CID 66729660) has the molecular formula C32H37F3N6O3S and a molecular weight of 642.75 g/mol. Its IUPAC name is N-[3-[4-[2-(tert-butylamino)-4-pyridinyl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-[2-(tert-butylamino)-4-pyridinyl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide
PubChem CID66729660
Molecular FormulaC32H37F3N6O3S
Molecular Weight642.75 g/mol
Exact Mass642.26
IUPAC NameN-[3-[4-[2-(tert-butylamino)-4-pyridinyl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide
SMILESCOCN(c1cccc(-c2nn(C3CCN(C)CC3)cc2-c2ccnc(NC(C)(C)C)c2)c1F)S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C32H37F3N6O3S/c1-32(2,3)37-29-17-21(11-14-36-29)25-19-40(23-12-15-39(4)16-13-23)38-31(25)24-7-6-8-27(30(24)35)41(20-44-5)45(42,43)28-18-22(33)9-10-26(28)34/h6-11,14,17-19,23H,12-13,15-16,20H2,1-5H3,(H,36,37)
InChIKeyURHKKFQEIAZGHD-UHFFFAOYSA-N
XLogP6.31
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.75
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[2-(tert-butylamino)-4-pyridinyl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide?
The IUPAC name of N-[3-[4-[2-(tert-butylamino)-4-pyridinyl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide (CID 66729660) is N-[3-[4-[2-(tert-butylamino)-4-pyridinyl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-[4-[2-(tert-butylamino)-4-pyridinyl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide?
The canonical SMILES for N-[3-[4-[2-(tert-butylamino)-4-pyridinyl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide is COCN(c1cccc(-c2nn(C3CCN(C)CC3)cc2-c2ccnc(NC(C)(C)C)c2)c1F)S(=O)(=O)c1cc(F)ccc1F.
What is the InChIKey of N-[3-[4-[2-(tert-butylamino)-4-pyridinyl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide?
The InChIKey is URHKKFQEIAZGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N6O3S/c1-32(2,3)37-29-17-21(11-14-36-29)25-19-40(23-12-15-39(4)16-13-23)38-31(25)24-7-6-8-27(30(24)35)41(20-44-5)45(42,43)28-18-22(33)9-10-26(28)34/h6-11,14,17-19,23H,12-13,15-16,20H2,1-5H3,(H,36,37).
What are the key properties of N-[3-[4-[2-(tert-butylamino)-4-pyridinyl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide?
N-[3-[4-[2-(tert-butylamino)-4-pyridinyl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide has a molecular weight of 642.75 g/mol, XLogP of 6.31, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[2-(tert-butylamino)-4-pyridinyl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide is sourced from PubChem (CID 66729660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).