(3-hydroxypyrrolidin-1-yl)-[5-[6-[3-(1-methylpyrazol-4-yl)phenyl]-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]methanone

C25H27N7O2S — CID 121347838

IUPAC(3-hydroxypyrrolidin-1-yl)-[5-[6-[3-(1-methylpyrazol-4-yl)phenyl]-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]methanone
SMILESCC(C)Nc1cc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1nnc(C(=O)N2CCC(O)C2)s1
InChIInChI=1S/C25H27N7O2S/c1-15(2)28-22-10-21(17-6-4-5-16(9-17)18-11-27-31(3)13-18)26-12-20(22)23-29-30-24(35-23)25(34)32-8-7-19(33)14-32/h4-6,9-13,15,19,33H,7-8,14H2,1-3H3,(H,26,28)
InChIKeyHUECEENCGGTSJN-UHFFFAOYSA-N
MW489.61 g/mol
LogP3.69
Rot. Bonds6

About (3-hydroxypyrrolidin-1-yl)-[5-[6-[3-(1-methylpyrazol-4-yl)phenyl]-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]methanone

(3-hydroxypyrrolidin-1-yl)-[5-[6-[3-(1-methylpyrazol-4-yl)phenyl]-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]methanone (PubChem CID 121347838) has the molecular formula C25H27N7O2S and a molecular weight of 489.61 g/mol. Its IUPAC name is (3-hydroxypyrrolidin-1-yl)-[5-[6-[3-(1-methylpyrazol-4-yl)phenyl]-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]methanone.

Molecular Properties

Compound Name(3-hydroxypyrrolidin-1-yl)-[5-[6-[3-(1-methylpyrazol-4-yl)phenyl]-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]methanone
PubChem CID121347838
Molecular FormulaC25H27N7O2S
Molecular Weight489.61 g/mol
Exact Mass489.19
IUPAC Name(3-hydroxypyrrolidin-1-yl)-[5-[6-[3-(1-methylpyrazol-4-yl)phenyl]-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]methanone
SMILESCC(C)Nc1cc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1nnc(C(=O)N2CCC(O)C2)s1
InChIInChI=1S/C25H27N7O2S/c1-15(2)28-22-10-21(17-6-4-5-16(9-17)18-11-27-31(3)13-18)26-12-20(22)23-29-30-24(35-23)25(34)32-8-7-19(33)14-32/h4-6,9-13,15,19,33H,7-8,14H2,1-3H3,(H,26,28)
InChIKeyHUECEENCGGTSJN-UHFFFAOYSA-N
XLogP3.69
TPSA109.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxypyrrolidin-1-yl)-[5-[6-[3-(1-methylpyrazol-4-yl)phenyl]-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]methanone?
The IUPAC name of (3-hydroxypyrrolidin-1-yl)-[5-[6-[3-(1-methylpyrazol-4-yl)phenyl]-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]methanone (CID 121347838) is (3-hydroxypyrrolidin-1-yl)-[5-[6-[3-(1-methylpyrazol-4-yl)phenyl]-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]methanone.
What is the SMILES notation for (3-hydroxypyrrolidin-1-yl)-[5-[6-[3-(1-methylpyrazol-4-yl)phenyl]-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]methanone?
The canonical SMILES for (3-hydroxypyrrolidin-1-yl)-[5-[6-[3-(1-methylpyrazol-4-yl)phenyl]-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]methanone is CC(C)Nc1cc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1nnc(C(=O)N2CCC(O)C2)s1.
What is the InChIKey of (3-hydroxypyrrolidin-1-yl)-[5-[6-[3-(1-methylpyrazol-4-yl)phenyl]-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]methanone?
The InChIKey is HUECEENCGGTSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O2S/c1-15(2)28-22-10-21(17-6-4-5-16(9-17)18-11-27-31(3)13-18)26-12-20(22)23-29-30-24(35-23)25(34)32-8-7-19(33)14-32/h4-6,9-13,15,19,33H,7-8,14H2,1-3H3,(H,26,28).
What are the key properties of (3-hydroxypyrrolidin-1-yl)-[5-[6-[3-(1-methylpyrazol-4-yl)phenyl]-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]methanone?
(3-hydroxypyrrolidin-1-yl)-[5-[6-[3-(1-methylpyrazol-4-yl)phenyl]-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]methanone has a molecular weight of 489.61 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxypyrrolidin-1-yl)-[5-[6-[3-(1-methylpyrazol-4-yl)phenyl]-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]methanone is sourced from PubChem (CID 121347838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).