6-fluoro-N-[5-pyridin-4-yl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

C31H30F7N3O7 — CID 117076948

IUPAC6-fluoro-N-[5-pyridin-4-yl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(Nc1cc(-c2ccncc2)ccc1OCCN1CCCC1)C1COc2ccc(F)cc2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C27H28FN3O3.2C2HF3O2/c28-23-4-6-25-21(16-23)15-22(18-34-25)27(32)30-24-17-20(19-7-9-29-10-8-19)3-5-26(24)33-14-13-31-11-1-2-12-31;2*3-2(4,5)1(6)7/h3-10,16-17,22H,1-2,11-15,18H2,(H,30,32);2*(H,6,7)
InChIKeySMDYBHFKFJDDKQ-UHFFFAOYSA-N
MW689.58 g/mol
LogP5.82
Rot. Bonds7

About 6-fluoro-N-[5-pyridin-4-yl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

6-fluoro-N-[5-pyridin-4-yl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117076948) has the molecular formula C31H30F7N3O7 and a molecular weight of 689.58 g/mol. Its IUPAC name is 6-fluoro-N-[5-pyridin-4-yl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name6-fluoro-N-[5-pyridin-4-yl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID117076948
Molecular FormulaC31H30F7N3O7
Molecular Weight689.58 g/mol
Exact Mass689.20
IUPAC Name6-fluoro-N-[5-pyridin-4-yl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(Nc1cc(-c2ccncc2)ccc1OCCN1CCCC1)C1COc2ccc(F)cc2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C27H28FN3O3.2C2HF3O2/c28-23-4-6-25-21(16-23)15-22(18-34-25)27(32)30-24-17-20(19-7-9-29-10-8-19)3-5-26(24)33-14-13-31-11-1-2-12-31;2*3-2(4,5)1(6)7/h3-10,16-17,22H,1-2,11-15,18H2,(H,30,32);2*(H,6,7)
InChIKeySMDYBHFKFJDDKQ-UHFFFAOYSA-N
XLogP5.82
TPSA138.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.58
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-fluoro-N-[5-pyridin-4-yl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

6-methoxy-N-[4-pyridin-4-yl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 117076566
6-methoxy-N-[4-(5-methyl-1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 58310791
N-[2-(2-aminoethoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 117075809
7-methoxy-N-[4-pyridin-4-yl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 117077764
6-methoxy-N-[2-[methyl(2-morpholin-4-ylethyl)amino]-4-pyridin-4-ylphenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 58310702
N-[4-(2-aminopyrimidin-4-yl)-2-(1-methylpyrrolidin-3-yl)oxyphenyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide
CID 58310721
N-[2-[2-(dimethylamino)ethoxy]-4-quinolin-4-ylphenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 117077923
3-[[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylic acid
CID 67238305
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide
CID 58310645
N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 117075293
6-methoxy-N-[2-(oxolan-2-ylmethoxy)-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 117077248
(3S)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-pyridin-4-ylphenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 124566076

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[5-pyridin-4-yl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 6-fluoro-N-[5-pyridin-4-yl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 117076948) is 6-fluoro-N-[5-pyridin-4-yl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 6-fluoro-N-[5-pyridin-4-yl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 6-fluoro-N-[5-pyridin-4-yl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is O=C(Nc1cc(-c2ccncc2)ccc1OCCN1CCCC1)C1COc2ccc(F)cc2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 6-fluoro-N-[5-pyridin-4-yl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SMDYBHFKFJDDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O3.2C2HF3O2/c28-23-4-6-25-21(16-23)15-22(18-34-25)27(32)30-24-17-20(19-7-9-29-10-8-19)3-5-26(24)33-14-13-31-11-1-2-12-31;2*3-2(4,5)1(6)7/h3-10,16-17,22H,1-2,11-15,18H2,(H,30,32);2*(H,6,7).
What are the key properties of 6-fluoro-N-[5-pyridin-4-yl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
6-fluoro-N-[5-pyridin-4-yl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 689.58 g/mol, XLogP of 5.82, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[5-pyridin-4-yl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117076948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).