(3S,4S)-4-fluoro-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]piperidin-3-ol

C23H24FN7O — CID 121357949

IUPAC(3S,4S)-4-fluoro-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]piperidin-3-ol
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(N4CC[C@H](F)[C@@H](O)C4)n3)c2)cn1
InChIInChI=1S/C23H24FN7O/c1-29-12-17(9-26-29)15-4-3-5-16(8-15)22-25-11-19(18-10-27-30(2)13-18)23(28-22)31-7-6-20(24)21(32)14-31/h3-5,8-13,20-21,32H,6-7,14H2,1-2H3/t20-,21-/m0/s1
InChIKeyPIWMQOZJLWYWSF-SFTDATJTSA-N
MW433.49 g/mol
LogP2.85
Rot. Bonds4

About (3S,4S)-4-fluoro-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]piperidin-3-ol

(3S,4S)-4-fluoro-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]piperidin-3-ol (PubChem CID 121357949) has the molecular formula C23H24FN7O and a molecular weight of 433.49 g/mol. Its IUPAC name is (3S,4S)-4-fluoro-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-fluoro-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]piperidin-3-ol
PubChem CID121357949
Molecular FormulaC23H24FN7O
Molecular Weight433.49 g/mol
Exact Mass433.20
IUPAC Name(3S,4S)-4-fluoro-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]piperidin-3-ol
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(N4CC[C@H](F)[C@@H](O)C4)n3)c2)cn1
InChIInChI=1S/C23H24FN7O/c1-29-12-17(9-26-29)15-4-3-5-16(8-15)22-25-11-19(18-10-27-30(2)13-18)23(28-22)31-7-6-20(24)21(32)14-31/h3-5,8-13,20-21,32H,6-7,14H2,1-2H3/t20-,21-/m0/s1
InChIKeyPIWMQOZJLWYWSF-SFTDATJTSA-N
XLogP2.85
TPSA84.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-fluoro-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]piperidin-3-ol?
The IUPAC name of (3S,4S)-4-fluoro-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]piperidin-3-ol (CID 121357949) is (3S,4S)-4-fluoro-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]piperidin-3-ol.
What is the SMILES notation for (3S,4S)-4-fluoro-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]piperidin-3-ol?
The canonical SMILES for (3S,4S)-4-fluoro-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]piperidin-3-ol is Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(N4CC[C@H](F)[C@@H](O)C4)n3)c2)cn1.
What is the InChIKey of (3S,4S)-4-fluoro-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]piperidin-3-ol?
The InChIKey is PIWMQOZJLWYWSF-SFTDATJTSA-N. The full InChI is InChI=1S/C23H24FN7O/c1-29-12-17(9-26-29)15-4-3-5-16(8-15)22-25-11-19(18-10-27-30(2)13-18)23(28-22)31-7-6-20(24)21(32)14-31/h3-5,8-13,20-21,32H,6-7,14H2,1-2H3/t20-,21-/m0/s1.
What are the key properties of (3S,4S)-4-fluoro-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]piperidin-3-ol?
(3S,4S)-4-fluoro-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]piperidin-3-ol has a molecular weight of 433.49 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-fluoro-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]piperidin-3-ol is sourced from PubChem (CID 121357949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).