N-[3-[8-[(5S,6S)-6-fluoro-1-methyl-1,4-diazepan-5-yl]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-2-methoxy-4-methylsulfonylaniline

C26H29F4N5O3S — CID 171531584

IUPACN-[3-[8-[(5S,6S)-6-fluoro-1-methyl-1,4-diazepan-5-yl]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-2-methoxy-4-methylsulfonylaniline
SMILESCOc1cc(S(C)(=O)=O)ccc1NCC#Cc1nc2c([C@@H]3NCCN(C)C[C@@H]3F)cccn2c1CC(F)(F)F
InChIInChI=1S/C26H29F4N5O3S/c1-34-13-11-32-24(19(27)16-34)18-6-5-12-35-22(15-26(28,29)30)20(33-25(18)35)7-4-10-31-21-9-8-17(39(3,36)37)14-23(21)38-2/h5-6,8-9,12,14,19,24,31-32H,10-11,13,15-16H2,1-3H3/t19-,24-/m0/s1
InChIKeyMDFFYLFPEOHNSJ-CYFREDJKSA-N
MW567.61 g/mol
LogP3.23
Rot. Bonds6

About N-[3-[8-[(5S,6S)-6-fluoro-1-methyl-1,4-diazepan-5-yl]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-2-methoxy-4-methylsulfonylaniline

N-[3-[8-[(5S,6S)-6-fluoro-1-methyl-1,4-diazepan-5-yl]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-2-methoxy-4-methylsulfonylaniline (PubChem CID 171531584) has the molecular formula C26H29F4N5O3S and a molecular weight of 567.61 g/mol. Its IUPAC name is N-[3-[8-[(5S,6S)-6-fluoro-1-methyl-1,4-diazepan-5-yl]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-2-methoxy-4-methylsulfonylaniline.

Molecular Properties

Compound NameN-[3-[8-[(5S,6S)-6-fluoro-1-methyl-1,4-diazepan-5-yl]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-2-methoxy-4-methylsulfonylaniline
PubChem CID171531584
Molecular FormulaC26H29F4N5O3S
Molecular Weight567.61 g/mol
Exact Mass567.19
IUPAC NameN-[3-[8-[(5S,6S)-6-fluoro-1-methyl-1,4-diazepan-5-yl]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-2-methoxy-4-methylsulfonylaniline
SMILESCOc1cc(S(C)(=O)=O)ccc1NCC#Cc1nc2c([C@@H]3NCCN(C)C[C@@H]3F)cccn2c1CC(F)(F)F
InChIInChI=1S/C26H29F4N5O3S/c1-34-13-11-32-24(19(27)16-34)18-6-5-12-35-22(15-26(28,29)30)20(33-25(18)35)7-4-10-31-21-9-8-17(39(3,36)37)14-23(21)38-2/h5-6,8-9,12,14,19,24,31-32H,10-11,13,15-16H2,1-3H3/t19-,24-/m0/s1
InChIKeyMDFFYLFPEOHNSJ-CYFREDJKSA-N
XLogP3.23
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.61
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[8-[(5S,6S)-6-fluoro-1-methyl-1,4-diazepan-5-yl]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-2-methoxy-4-methylsulfonylaniline?
The IUPAC name of N-[3-[8-[(5S,6S)-6-fluoro-1-methyl-1,4-diazepan-5-yl]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-2-methoxy-4-methylsulfonylaniline (CID 171531584) is N-[3-[8-[(5S,6S)-6-fluoro-1-methyl-1,4-diazepan-5-yl]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-2-methoxy-4-methylsulfonylaniline.
What is the SMILES notation for N-[3-[8-[(5S,6S)-6-fluoro-1-methyl-1,4-diazepan-5-yl]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-2-methoxy-4-methylsulfonylaniline?
The canonical SMILES for N-[3-[8-[(5S,6S)-6-fluoro-1-methyl-1,4-diazepan-5-yl]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-2-methoxy-4-methylsulfonylaniline is COc1cc(S(C)(=O)=O)ccc1NCC#Cc1nc2c([C@@H]3NCCN(C)C[C@@H]3F)cccn2c1CC(F)(F)F.
What is the InChIKey of N-[3-[8-[(5S,6S)-6-fluoro-1-methyl-1,4-diazepan-5-yl]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-2-methoxy-4-methylsulfonylaniline?
The InChIKey is MDFFYLFPEOHNSJ-CYFREDJKSA-N. The full InChI is InChI=1S/C26H29F4N5O3S/c1-34-13-11-32-24(19(27)16-34)18-6-5-12-35-22(15-26(28,29)30)20(33-25(18)35)7-4-10-31-21-9-8-17(39(3,36)37)14-23(21)38-2/h5-6,8-9,12,14,19,24,31-32H,10-11,13,15-16H2,1-3H3/t19-,24-/m0/s1.
What are the key properties of N-[3-[8-[(5S,6S)-6-fluoro-1-methyl-1,4-diazepan-5-yl]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-2-methoxy-4-methylsulfonylaniline?
N-[3-[8-[(5S,6S)-6-fluoro-1-methyl-1,4-diazepan-5-yl]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-2-methoxy-4-methylsulfonylaniline has a molecular weight of 567.61 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[8-[(5S,6S)-6-fluoro-1-methyl-1,4-diazepan-5-yl]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-2-methoxy-4-methylsulfonylaniline is sourced from PubChem (CID 171531584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).