1-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-3-[(3S)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea

C23H25F3N4O2 — CID 66746492

IUPAC1-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-3-[(3S)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea
SMILESO=C(N[C@H]1CCN(c2cc(C(F)(F)F)ccn2)C1)N[C@H]1CC2(CCC2)Oc2ccccc21
InChIInChI=1S/C23H25F3N4O2/c24-23(25,26)15-6-10-27-20(12-15)30-11-7-16(14-30)28-21(31)29-18-13-22(8-3-9-22)32-19-5-2-1-4-17(18)19/h1-2,4-6,10,12,16,18H,3,7-9,11,13-14H2,(H2,28,29,31)/t16-,18-/m0/s1
InChIKeyPYAKKTYLSPNNRA-WMZOPIPTSA-N
MW446.47 g/mol
LogP4.42
Rot. Bonds3

About 1-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-3-[(3S)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea

1-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-3-[(3S)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea (PubChem CID 66746492) has the molecular formula C23H25F3N4O2 and a molecular weight of 446.47 g/mol. Its IUPAC name is 1-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-3-[(3S)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-3-[(3S)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea
PubChem CID66746492
Molecular FormulaC23H25F3N4O2
Molecular Weight446.47 g/mol
Exact Mass446.19
IUPAC Name1-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-3-[(3S)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea
SMILESO=C(N[C@H]1CCN(c2cc(C(F)(F)F)ccn2)C1)N[C@H]1CC2(CCC2)Oc2ccccc21
InChIInChI=1S/C23H25F3N4O2/c24-23(25,26)15-6-10-27-20(12-15)30-11-7-16(14-30)28-21(31)29-18-13-22(8-3-9-22)32-19-5-2-1-4-17(18)19/h1-2,4-6,10,12,16,18H,3,7-9,11,13-14H2,(H2,28,29,31)/t16-,18-/m0/s1
InChIKeyPYAKKTYLSPNNRA-WMZOPIPTSA-N
XLogP4.42
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-3-[(3S)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-3-[(3S)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea?
The IUPAC name of 1-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-3-[(3S)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea (CID 66746492) is 1-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-3-[(3S)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-3-[(3S)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea?
The canonical SMILES for 1-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-3-[(3S)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea is O=C(N[C@H]1CCN(c2cc(C(F)(F)F)ccn2)C1)N[C@H]1CC2(CCC2)Oc2ccccc21.
What is the InChIKey of 1-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-3-[(3S)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea?
The InChIKey is PYAKKTYLSPNNRA-WMZOPIPTSA-N. The full InChI is InChI=1S/C23H25F3N4O2/c24-23(25,26)15-6-10-27-20(12-15)30-11-7-16(14-30)28-21(31)29-18-13-22(8-3-9-22)32-19-5-2-1-4-17(18)19/h1-2,4-6,10,12,16,18H,3,7-9,11,13-14H2,(H2,28,29,31)/t16-,18-/m0/s1.
What are the key properties of 1-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-3-[(3S)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea?
1-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-3-[(3S)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea has a molecular weight of 446.47 g/mol, XLogP of 4.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-3-[(3S)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea is sourced from PubChem (CID 66746492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).