5-fluoro-N-[[(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine

C24H19F4N5OS — CID 126668465

IUPAC5-fluoro-N-[[(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine
SMILESCn1nccc1-c1cc(C(F)(F)F)ccc1[C@@H]1CCOc2cc(SNc3ncc(F)cn3)ccc21
InChIInChI=1S/C24H19F4N5OS/c1-33-21(6-8-31-33)20-10-14(24(26,27)28)2-4-17(20)18-7-9-34-22-11-16(3-5-19(18)22)35-32-23-29-12-15(25)13-30-23/h2-6,8,10-13,18H,7,9H2,1H3,(H,29,30,32)/t18-/m0/s1
InChIKeyXIUUPZWCFIDFSI-SFHVURJKSA-N
MW501.51 g/mol
LogP6.07
Rot. Bonds5

About 5-fluoro-N-[[(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine

5-fluoro-N-[[(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine (PubChem CID 126668465) has the molecular formula C24H19F4N5OS and a molecular weight of 501.51 g/mol. Its IUPAC name is 5-fluoro-N-[[(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-N-[[(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine
PubChem CID126668465
Molecular FormulaC24H19F4N5OS
Molecular Weight501.51 g/mol
Exact Mass501.12
IUPAC Name5-fluoro-N-[[(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine
SMILESCn1nccc1-c1cc(C(F)(F)F)ccc1[C@@H]1CCOc2cc(SNc3ncc(F)cn3)ccc21
InChIInChI=1S/C24H19F4N5OS/c1-33-21(6-8-31-33)20-10-14(24(26,27)28)2-4-17(20)18-7-9-34-22-11-16(3-5-19(18)22)35-32-23-29-12-15(25)13-30-23/h2-6,8,10-13,18H,7,9H2,1H3,(H,29,30,32)/t18-/m0/s1
InChIKeyXIUUPZWCFIDFSI-SFHVURJKSA-N
XLogP6.07
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.51
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[[(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-N-[[(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine (CID 126668465) is 5-fluoro-N-[[(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-N-[[(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-N-[[(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine is Cn1nccc1-c1cc(C(F)(F)F)ccc1[C@@H]1CCOc2cc(SNc3ncc(F)cn3)ccc21.
What is the InChIKey of 5-fluoro-N-[[(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine?
The InChIKey is XIUUPZWCFIDFSI-SFHVURJKSA-N. The full InChI is InChI=1S/C24H19F4N5OS/c1-33-21(6-8-31-33)20-10-14(24(26,27)28)2-4-17(20)18-7-9-34-22-11-16(3-5-19(18)22)35-32-23-29-12-15(25)13-30-23/h2-6,8,10-13,18H,7,9H2,1H3,(H,29,30,32)/t18-/m0/s1.
What are the key properties of 5-fluoro-N-[[(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine?
5-fluoro-N-[[(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine has a molecular weight of 501.51 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[[(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine is sourced from PubChem (CID 126668465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).