N-[[3-[2-[5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide

C33H29F3N6O2S — CID 137088346

IUPACN-[[3-[2-[5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cccc(CN7CCC(F)(F)C7)c6)cc45)cc23)c1
InChIInChI=1S/C33H29F3N6O2S/c1-45(43,44)38-17-21-12-24(14-25(34)13-21)31-27-16-30(39-28(27)7-9-37-31)32-26-15-23(5-6-29(26)40-41-32)22-4-2-3-20(11-22)18-42-10-8-33(35,36)19-42/h2-7,9,11-16,38-39H,8,10,17-19H2,1H3,(H,40,41)
InChIKeyWXZIUCRSXAFWCO-UHFFFAOYSA-N
MW630.70 g/mol
LogP6.47
Rot. Bonds8

About N-[[3-[2-[5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide

N-[[3-[2-[5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide (PubChem CID 137088346) has the molecular formula C33H29F3N6O2S and a molecular weight of 630.70 g/mol. Its IUPAC name is N-[[3-[2-[5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-[2-[5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
PubChem CID137088346
Molecular FormulaC33H29F3N6O2S
Molecular Weight630.70 g/mol
Exact Mass630.20
IUPAC NameN-[[3-[2-[5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cccc(CN7CCC(F)(F)C7)c6)cc45)cc23)c1
InChIInChI=1S/C33H29F3N6O2S/c1-45(43,44)38-17-21-12-24(14-25(34)13-21)31-27-16-30(39-28(27)7-9-37-31)32-26-15-23(5-6-29(26)40-41-32)22-4-2-3-20(11-22)18-42-10-8-33(35,36)19-42/h2-7,9,11-16,38-39H,8,10,17-19H2,1H3,(H,40,41)
InChIKeyWXZIUCRSXAFWCO-UHFFFAOYSA-N
XLogP6.47
TPSA106.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.70
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[3-[2-[5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide (CID 137088346) is N-[[3-[2-[5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[3-[2-[5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3-[2-[5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide is CS(=O)(=O)NCc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cccc(CN7CCC(F)(F)C7)c6)cc45)cc23)c1.
What is the InChIKey of N-[[3-[2-[5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?
The InChIKey is WXZIUCRSXAFWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F3N6O2S/c1-45(43,44)38-17-21-12-24(14-25(34)13-21)31-27-16-30(39-28(27)7-9-37-31)32-26-15-23(5-6-29(26)40-41-32)22-4-2-3-20(11-22)18-42-10-8-33(35,36)19-42/h2-7,9,11-16,38-39H,8,10,17-19H2,1H3,(H,40,41).
What are the key properties of N-[[3-[2-[5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?
N-[[3-[2-[5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide has a molecular weight of 630.70 g/mol, XLogP of 6.47, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-[5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide is sourced from PubChem (CID 137088346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).