N-[4-fluoro-5-[6-(oxan-4-yloxy)-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide

C31H35F4N5O4 — CID 137376824

IUPACN-[4-fluoro-5-[6-(oxan-4-yloxy)-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESCOc1cc(C(F)(F)F)c(C(=O)Nc2cc(-c3ccc(OC4CCOCC4)nc3)c(F)cc2N2C[C@@H](C)N(C)[C@@H](C)C2)cn1
InChIInChI=1S/C31H35F4N5O4/c1-18-16-40(17-19(2)39(18)3)27-13-25(32)22(20-5-6-28(36-14-20)44-21-7-9-43-10-8-21)11-26(27)38-30(41)23-15-37-29(42-4)12-24(23)31(33,34)35/h5-6,11-15,18-19,21H,7-10,16-17H2,1-4H3,(H,38,41)/t18-,19+
InChIKeyMTKQNVNIGWNRCB-KDURUIRLSA-N
MW617.64 g/mol
LogP5.65
Rot. Bonds7

About N-[4-fluoro-5-[6-(oxan-4-yloxy)-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide

N-[4-fluoro-5-[6-(oxan-4-yloxy)-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 137376824) has the molecular formula C31H35F4N5O4 and a molecular weight of 617.64 g/mol. Its IUPAC name is N-[4-fluoro-5-[6-(oxan-4-yloxy)-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-5-[6-(oxan-4-yloxy)-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID137376824
Molecular FormulaC31H35F4N5O4
Molecular Weight617.64 g/mol
Exact Mass617.26
IUPAC NameN-[4-fluoro-5-[6-(oxan-4-yloxy)-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESCOc1cc(C(F)(F)F)c(C(=O)Nc2cc(-c3ccc(OC4CCOCC4)nc3)c(F)cc2N2C[C@@H](C)N(C)[C@@H](C)C2)cn1
InChIInChI=1S/C31H35F4N5O4/c1-18-16-40(17-19(2)39(18)3)27-13-25(32)22(20-5-6-28(36-14-20)44-21-7-9-43-10-8-21)11-26(27)38-30(41)23-15-37-29(42-4)12-24(23)31(33,34)35/h5-6,11-15,18-19,21H,7-10,16-17H2,1-4H3,(H,38,41)/t18-,19+
InChIKeyMTKQNVNIGWNRCB-KDURUIRLSA-N
XLogP5.65
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.64
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[4-fluoro-5-[6-(oxan-4-yloxy)-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-5-[6-(oxan-4-yloxy)-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[4-fluoro-5-[6-(oxan-4-yloxy)-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide (CID 137376824) is N-[4-fluoro-5-[6-(oxan-4-yloxy)-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-fluoro-5-[6-(oxan-4-yloxy)-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[4-fluoro-5-[6-(oxan-4-yloxy)-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide is COc1cc(C(F)(F)F)c(C(=O)Nc2cc(-c3ccc(OC4CCOCC4)nc3)c(F)cc2N2C[C@@H](C)N(C)[C@@H](C)C2)cn1.
What is the InChIKey of N-[4-fluoro-5-[6-(oxan-4-yloxy)-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is MTKQNVNIGWNRCB-KDURUIRLSA-N. The full InChI is InChI=1S/C31H35F4N5O4/c1-18-16-40(17-19(2)39(18)3)27-13-25(32)22(20-5-6-28(36-14-20)44-21-7-9-43-10-8-21)11-26(27)38-30(41)23-15-37-29(42-4)12-24(23)31(33,34)35/h5-6,11-15,18-19,21H,7-10,16-17H2,1-4H3,(H,38,41)/t18-,19+.
What are the key properties of N-[4-fluoro-5-[6-(oxan-4-yloxy)-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide?
N-[4-fluoro-5-[6-(oxan-4-yloxy)-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 617.64 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-5-[6-(oxan-4-yloxy)-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 137376824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).