N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-(3-fluoro-2-pyridinyl)phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide

C29H35F4N5O2S — CID 138578224

IUPACN-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-(3-fluoro-2-pyridinyl)phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide
SMILESC[C@H]1CN(c2ccc(-c3ncccc3F)cc2NC(=O)c2cnc(OCCS(C)(C)C)cc2C(F)(F)F)CCN1C
InChIInChI=1S/C29H35F4N5O2S/c1-19-18-38(12-11-37(19)2)25-9-8-20(27-23(30)7-6-10-34-27)15-24(25)36-28(39)21-17-35-26(16-22(21)29(31,32)33)40-13-14-41(3,4)5/h6-10,15-17,19H,11-14,18H2,1-5H3,(H,36,39)/t19-/m0/s1
InChIKeyDEPAHUCMKWXADG-IBGZPJMESA-N
MW593.69 g/mol
LogP5.77
Rot. Bonds8

About N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-(3-fluoro-2-pyridinyl)phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide

N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-(3-fluoro-2-pyridinyl)phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide (PubChem CID 138578224) has the molecular formula C29H35F4N5O2S and a molecular weight of 593.69 g/mol. Its IUPAC name is N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-(3-fluoro-2-pyridinyl)phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-(3-fluoro-2-pyridinyl)phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide
PubChem CID138578224
Molecular FormulaC29H35F4N5O2S
Molecular Weight593.69 g/mol
Exact Mass593.24
IUPAC NameN-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-(3-fluoro-2-pyridinyl)phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide
SMILESC[C@H]1CN(c2ccc(-c3ncccc3F)cc2NC(=O)c2cnc(OCCS(C)(C)C)cc2C(F)(F)F)CCN1C
InChIInChI=1S/C29H35F4N5O2S/c1-19-18-38(12-11-37(19)2)25-9-8-20(27-23(30)7-6-10-34-27)15-24(25)36-28(39)21-17-35-26(16-22(21)29(31,32)33)40-13-14-41(3,4)5/h6-10,15-17,19H,11-14,18H2,1-5H3,(H,36,39)/t19-/m0/s1
InChIKeyDEPAHUCMKWXADG-IBGZPJMESA-N
XLogP5.77
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.69
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-(3-fluoro-2-pyridinyl)phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide?
The IUPAC name of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-(3-fluoro-2-pyridinyl)phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide (CID 138578224) is N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-(3-fluoro-2-pyridinyl)phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-(3-fluoro-2-pyridinyl)phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide?
The canonical SMILES for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-(3-fluoro-2-pyridinyl)phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide is C[C@H]1CN(c2ccc(-c3ncccc3F)cc2NC(=O)c2cnc(OCCS(C)(C)C)cc2C(F)(F)F)CCN1C.
What is the InChIKey of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-(3-fluoro-2-pyridinyl)phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide?
The InChIKey is DEPAHUCMKWXADG-IBGZPJMESA-N. The full InChI is InChI=1S/C29H35F4N5O2S/c1-19-18-38(12-11-37(19)2)25-9-8-20(27-23(30)7-6-10-34-27)15-24(25)36-28(39)21-17-35-26(16-22(21)29(31,32)33)40-13-14-41(3,4)5/h6-10,15-17,19H,11-14,18H2,1-5H3,(H,36,39)/t19-/m0/s1.
What are the key properties of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-(3-fluoro-2-pyridinyl)phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide?
N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-(3-fluoro-2-pyridinyl)phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide has a molecular weight of 593.69 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-(3-fluoro-2-pyridinyl)phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide is sourced from PubChem (CID 138578224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).