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

C31H27F3N8O2S — CID 136938398

IUPACN-[[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)nc23)c1
InChIInChI=1S/C31H27F3N8O2S/c1-45(43,44)37-14-18-8-21(11-23(32)10-18)27-29-26(4-6-36-27)38-30(39-29)28-24-12-20(2-3-25(24)40-41-28)22-9-19(13-35-15-22)16-42-7-5-31(33,34)17-42/h2-4,6,8-13,15,37H,5,7,14,16-17H2,1H3,(H,38,39)(H,40,41)
InChIKeyMDKRMTAVDXQFNZ-UHFFFAOYSA-N
MW632.67 g/mol
LogP5.26
Rot. Bonds8

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

N-[[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide (PubChem CID 136938398) has the molecular formula C31H27F3N8O2S and a molecular weight of 632.67 g/mol. Its IUPAC name is N-[[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
PubChem CID136938398
Molecular FormulaC31H27F3N8O2S
Molecular Weight632.67 g/mol
Exact Mass632.19
IUPAC NameN-[[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)nc23)c1
InChIInChI=1S/C31H27F3N8O2S/c1-45(43,44)37-14-18-8-21(11-23(32)10-18)27-29-26(4-6-36-27)38-30(39-29)28-24-12-20(2-3-25(24)40-41-28)22-9-19(13-35-15-22)16-42-7-5-31(33,34)17-42/h2-4,6,8-13,15,37H,5,7,14,16-17H2,1H3,(H,38,39)(H,40,41)
InChIKeyMDKRMTAVDXQFNZ-UHFFFAOYSA-N
XLogP5.26
TPSA132.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.67
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide (CID 136938398) is N-[[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide is CS(=O)(=O)NCc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)nc23)c1.
What is the InChIKey of N-[[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?
The InChIKey is MDKRMTAVDXQFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N8O2S/c1-45(43,44)37-14-18-8-21(11-23(32)10-18)27-29-26(4-6-36-27)38-30(39-29)28-24-12-20(2-3-25(24)40-41-28)22-9-19(13-35-15-22)16-42-7-5-31(33,34)17-42/h2-4,6,8-13,15,37H,5,7,14,16-17H2,1H3,(H,38,39)(H,40,41).
What are the key properties of N-[[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?
N-[[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide has a molecular weight of 632.67 g/mol, XLogP of 5.26, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide is sourced from PubChem (CID 136938398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).