1-[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-3-pyrazin-2-ylurea

C20H15F4N5O3 — CID 90039885

IUPAC1-[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-3-pyrazin-2-ylurea
SMILESO=C(Nc1cnccn1)N[C@]1(c2ccc(OC(F)(F)F)c(F)c2)CCOc2cccnc21
InChIInChI=1S/C20H15F4N5O3/c21-13-10-12(3-4-14(13)32-20(22,23)24)19(5-9-31-15-2-1-6-27-17(15)19)29-18(30)28-16-11-25-7-8-26-16/h1-4,6-8,10-11H,5,9H2,(H2,26,28,29,30)/t19-/m0/s1
InChIKeyMPXICLJRNWUURQ-IBGZPJMESA-N
MW449.36 g/mol
LogP3.76
Rot. Bonds4

About 1-[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-3-pyrazin-2-ylurea

1-[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-3-pyrazin-2-ylurea (PubChem CID 90039885) has the molecular formula C20H15F4N5O3 and a molecular weight of 449.36 g/mol. Its IUPAC name is 1-[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-3-pyrazin-2-ylurea.

Molecular Properties

Compound Name1-[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-3-pyrazin-2-ylurea
PubChem CID90039885
Molecular FormulaC20H15F4N5O3
Molecular Weight449.36 g/mol
Exact Mass449.11
IUPAC Name1-[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-3-pyrazin-2-ylurea
SMILESO=C(Nc1cnccn1)N[C@]1(c2ccc(OC(F)(F)F)c(F)c2)CCOc2cccnc21
InChIInChI=1S/C20H15F4N5O3/c21-13-10-12(3-4-14(13)32-20(22,23)24)19(5-9-31-15-2-1-6-27-17(15)19)29-18(30)28-16-11-25-7-8-26-16/h1-4,6-8,10-11H,5,9H2,(H2,26,28,29,30)/t19-/m0/s1
InChIKeyMPXICLJRNWUURQ-IBGZPJMESA-N
XLogP3.76
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.36
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-3-pyrazin-2-ylurea 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 1-[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-3-pyrazin-2-ylurea?
The IUPAC name of 1-[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-3-pyrazin-2-ylurea (CID 90039885) is 1-[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-3-pyrazin-2-ylurea.
What is the SMILES notation for 1-[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-3-pyrazin-2-ylurea?
The canonical SMILES for 1-[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-3-pyrazin-2-ylurea is O=C(Nc1cnccn1)N[C@]1(c2ccc(OC(F)(F)F)c(F)c2)CCOc2cccnc21.
What is the InChIKey of 1-[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-3-pyrazin-2-ylurea?
The InChIKey is MPXICLJRNWUURQ-IBGZPJMESA-N. The full InChI is InChI=1S/C20H15F4N5O3/c21-13-10-12(3-4-14(13)32-20(22,23)24)19(5-9-31-15-2-1-6-27-17(15)19)29-18(30)28-16-11-25-7-8-26-16/h1-4,6-8,10-11H,5,9H2,(H2,26,28,29,30)/t19-/m0/s1.
What are the key properties of 1-[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-3-pyrazin-2-ylurea?
1-[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-3-pyrazin-2-ylurea has a molecular weight of 449.36 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-3-pyrazin-2-ylurea is sourced from PubChem (CID 90039885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).