(1'R,4S)-N-[2-(pyridin-4-ylamino)phenyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide;2,2,2-trifluoroacetic acid

C25H22F3N3O4 — CID 166208185

IUPAC(1'R,4S)-N-[2-(pyridin-4-ylamino)phenyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccccc1Nc1ccncc1)[C@@H]1C[C@]12CCOc1ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C23H21N3O2.C2HF3O2/c27-22(18-15-23(18)11-14-28-21-8-4-1-5-17(21)23)26-20-7-3-2-6-19(20)25-16-9-12-24-13-10-16;3-2(4,5)1(6)7/h1-10,12-13,18H,11,14-15H2,(H,24,25)(H,26,27);(H,6,7)/t18-,23-;/m0./s1
InChIKeyKDMJHQDZYGXXDK-JCNFZFLDSA-N
MW485.46 g/mol
LogP5.14
Rot. Bonds4

About (1'R,4S)-N-[2-(pyridin-4-ylamino)phenyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide;2,2,2-trifluoroacetic acid

(1'R,4S)-N-[2-(pyridin-4-ylamino)phenyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 166208185) has the molecular formula C25H22F3N3O4 and a molecular weight of 485.46 g/mol. Its IUPAC name is (1'R,4S)-N-[2-(pyridin-4-ylamino)phenyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1'R,4S)-N-[2-(pyridin-4-ylamino)phenyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID166208185
Molecular FormulaC25H22F3N3O4
Molecular Weight485.46 g/mol
Exact Mass485.16
IUPAC Name(1'R,4S)-N-[2-(pyridin-4-ylamino)phenyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccccc1Nc1ccncc1)[C@@H]1C[C@]12CCOc1ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C23H21N3O2.C2HF3O2/c27-22(18-15-23(18)11-14-28-21-8-4-1-5-17(21)23)26-20-7-3-2-6-19(20)25-16-9-12-24-13-10-16;3-2(4,5)1(6)7/h1-10,12-13,18H,11,14-15H2,(H,24,25)(H,26,27);(H,6,7)/t18-,23-;/m0./s1
InChIKeyKDMJHQDZYGXXDK-JCNFZFLDSA-N
XLogP5.14
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.46
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1'R,4S)-N-[2-(pyridin-4-ylamino)phenyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (1'R,4S)-N-[2-(pyridin-4-ylamino)phenyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide;2,2,2-trifluoroacetic acid (CID 166208185) is (1'R,4S)-N-[2-(pyridin-4-ylamino)phenyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1'R,4S)-N-[2-(pyridin-4-ylamino)phenyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1'R,4S)-N-[2-(pyridin-4-ylamino)phenyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1ccccc1Nc1ccncc1)[C@@H]1C[C@]12CCOc1ccccc12.O=C(O)C(F)(F)F.
What is the InChIKey of (1'R,4S)-N-[2-(pyridin-4-ylamino)phenyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is KDMJHQDZYGXXDK-JCNFZFLDSA-N. The full InChI is InChI=1S/C23H21N3O2.C2HF3O2/c27-22(18-15-23(18)11-14-28-21-8-4-1-5-17(21)23)26-20-7-3-2-6-19(20)25-16-9-12-24-13-10-16;3-2(4,5)1(6)7/h1-10,12-13,18H,11,14-15H2,(H,24,25)(H,26,27);(H,6,7)/t18-,23-;/m0./s1.
What are the key properties of (1'R,4S)-N-[2-(pyridin-4-ylamino)phenyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide;2,2,2-trifluoroacetic acid?
(1'R,4S)-N-[2-(pyridin-4-ylamino)phenyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 485.46 g/mol, XLogP of 5.14, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,4S)-N-[2-(pyridin-4-ylamino)phenyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166208185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).