N-[5-[4-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-fluoroindole-1-carbonyl]phenyl]-6-methyl-2-pyridinyl]-N-methylmethanesulfonamide

C29H32FN5O3S — CID 10230962

IUPACN-[5-[4-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-fluoroindole-1-carbonyl]phenyl]-6-methyl-2-pyridinyl]-N-methylmethanesulfonamide
SMILESCc1nc(N(C)S(C)(=O)=O)ccc1-c1ccc(C(=O)n2ccc3cc(F)c(N4C[C@@H](C)N[C@@H](C)C4)cc32)cc1
InChIInChI=1S/C29H32FN5O3S/c1-18-16-34(17-19(2)31-18)27-15-26-23(14-25(27)30)12-13-35(26)29(36)22-8-6-21(7-9-22)24-10-11-28(32-20(24)3)33(4)39(5,37)38/h6-15,18-19,31H,16-17H2,1-5H3/t18-,19+
InChIKeyJNTSBDPNZRHAQI-KDURUIRLSA-N
MW549.67 g/mol
LogP4.42
Rot. Bonds5

About N-[5-[4-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-fluoroindole-1-carbonyl]phenyl]-6-methyl-2-pyridinyl]-N-methylmethanesulfonamide

N-[5-[4-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-fluoroindole-1-carbonyl]phenyl]-6-methyl-2-pyridinyl]-N-methylmethanesulfonamide (PubChem CID 10230962) has the molecular formula C29H32FN5O3S and a molecular weight of 549.67 g/mol. Its IUPAC name is N-[5-[4-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-fluoroindole-1-carbonyl]phenyl]-6-methyl-2-pyridinyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[5-[4-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-fluoroindole-1-carbonyl]phenyl]-6-methyl-2-pyridinyl]-N-methylmethanesulfonamide
PubChem CID10230962
Molecular FormulaC29H32FN5O3S
Molecular Weight549.67 g/mol
Exact Mass549.22
IUPAC NameN-[5-[4-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-fluoroindole-1-carbonyl]phenyl]-6-methyl-2-pyridinyl]-N-methylmethanesulfonamide
SMILESCc1nc(N(C)S(C)(=O)=O)ccc1-c1ccc(C(=O)n2ccc3cc(F)c(N4C[C@@H](C)N[C@@H](C)C4)cc32)cc1
InChIInChI=1S/C29H32FN5O3S/c1-18-16-34(17-19(2)31-18)27-15-26-23(14-25(27)30)12-13-35(26)29(36)22-8-6-21(7-9-22)24-10-11-28(32-20(24)3)33(4)39(5,37)38/h6-15,18-19,31H,16-17H2,1-5H3/t18-,19+
InChIKeyJNTSBDPNZRHAQI-KDURUIRLSA-N
XLogP4.42
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.67
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-fluoroindole-1-carbonyl]phenyl]-6-methyl-2-pyridinyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[5-[4-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-fluoroindole-1-carbonyl]phenyl]-6-methyl-2-pyridinyl]-N-methylmethanesulfonamide (CID 10230962) is N-[5-[4-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-fluoroindole-1-carbonyl]phenyl]-6-methyl-2-pyridinyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[5-[4-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-fluoroindole-1-carbonyl]phenyl]-6-methyl-2-pyridinyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[5-[4-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-fluoroindole-1-carbonyl]phenyl]-6-methyl-2-pyridinyl]-N-methylmethanesulfonamide is Cc1nc(N(C)S(C)(=O)=O)ccc1-c1ccc(C(=O)n2ccc3cc(F)c(N4C[C@@H](C)N[C@@H](C)C4)cc32)cc1.
What is the InChIKey of N-[5-[4-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-fluoroindole-1-carbonyl]phenyl]-6-methyl-2-pyridinyl]-N-methylmethanesulfonamide?
The InChIKey is JNTSBDPNZRHAQI-KDURUIRLSA-N. The full InChI is InChI=1S/C29H32FN5O3S/c1-18-16-34(17-19(2)31-18)27-15-26-23(14-25(27)30)12-13-35(26)29(36)22-8-6-21(7-9-22)24-10-11-28(32-20(24)3)33(4)39(5,37)38/h6-15,18-19,31H,16-17H2,1-5H3/t18-,19+.
What are the key properties of N-[5-[4-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-fluoroindole-1-carbonyl]phenyl]-6-methyl-2-pyridinyl]-N-methylmethanesulfonamide?
N-[5-[4-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-fluoroindole-1-carbonyl]phenyl]-6-methyl-2-pyridinyl]-N-methylmethanesulfonamide has a molecular weight of 549.67 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-fluoroindole-1-carbonyl]phenyl]-6-methyl-2-pyridinyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 10230962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).