N-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)-2,4-difluoro-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

C27H26F5N5O4 — CID 138458811

IUPACN-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)-2,4-difluoro-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3cnc4c(c3)OCCO4)c(F)c2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C27H26F5N5O4/c1-13-11-37(12-14(2)36(13)3)19-8-18(28)22(15-6-20-26(34-9-15)41-5-4-40-20)23(29)24(19)35-25(39)16-10-33-21(38)7-17(16)27(30,31)32/h6-10,13-14H,4-5,11-12H2,1-3H3,(H,33,38)(H,35,39)/t13-,14+
InChIKeyRJZFCTUBPJEURJ-OKILXGFUSA-N
MW579.53 g/mol
LogP4.29
Rot. Bonds4

About N-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)-2,4-difluoro-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

N-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)-2,4-difluoro-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 138458811) has the molecular formula C27H26F5N5O4 and a molecular weight of 579.53 g/mol. Its IUPAC name is N-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)-2,4-difluoro-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)-2,4-difluoro-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
PubChem CID138458811
Molecular FormulaC27H26F5N5O4
Molecular Weight579.53 g/mol
Exact Mass579.19
IUPAC NameN-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)-2,4-difluoro-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3cnc4c(c3)OCCO4)c(F)c2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C27H26F5N5O4/c1-13-11-37(12-14(2)36(13)3)19-8-18(28)22(15-6-20-26(34-9-15)41-5-4-40-20)23(29)24(19)35-25(39)16-10-33-21(38)7-17(16)27(30,31)32/h6-10,13-14H,4-5,11-12H2,1-3H3,(H,33,38)(H,35,39)/t13-,14+
InChIKeyRJZFCTUBPJEURJ-OKILXGFUSA-N
XLogP4.29
TPSA99.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.53
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)-2,4-difluoro-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)-2,4-difluoro-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The IUPAC name of N-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)-2,4-difluoro-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 138458811) is N-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)-2,4-difluoro-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)-2,4-difluoro-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)-2,4-difluoro-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is C[C@@H]1CN(c2cc(F)c(-c3cnc4c(c3)OCCO4)c(F)c2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of N-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)-2,4-difluoro-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The InChIKey is RJZFCTUBPJEURJ-OKILXGFUSA-N. The full InChI is InChI=1S/C27H26F5N5O4/c1-13-11-37(12-14(2)36(13)3)19-8-18(28)22(15-6-20-26(34-9-15)41-5-4-40-20)23(29)24(19)35-25(39)16-10-33-21(38)7-17(16)27(30,31)32/h6-10,13-14H,4-5,11-12H2,1-3H3,(H,33,38)(H,35,39)/t13-,14+.
What are the key properties of N-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)-2,4-difluoro-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
N-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)-2,4-difluoro-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 579.53 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)-2,4-difluoro-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 138458811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).