(3S,4R)-3-fluoro-1-[4-[[3-[(3S)-3-hydroxypyrrolidin-1-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol

C22H29FN8O2 — CID 122523463

IUPAC(3S,4R)-3-fluoro-1-[4-[[3-[(3S)-3-hydroxypyrrolidin-1-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol
SMILESCC(C)n1nc(N2CC[C@H](O)C2)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@H](F)C4)n3)cc21
InChIInChI=1S/C22H29FN8O2/c1-13(2)31-17-9-20(25-10-15(17)21(28-31)29-7-4-14(32)11-29)26-19-3-6-24-22(27-19)30-8-5-18(33)16(23)12-30/h3,6,9-10,13-14,16,18,32-33H,4-5,7-8,11-12H2,1-2H3,(H,24,25,26,27)/t14-,16-,18+/m0/s1
InChIKeyYGLRHIWQWRTEJY-QILLFSRXSA-N
MW456.53 g/mol
LogP2.03
Rot. Bonds5

About (3S,4R)-3-fluoro-1-[4-[[3-[(3S)-3-hydroxypyrrolidin-1-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol

(3S,4R)-3-fluoro-1-[4-[[3-[(3S)-3-hydroxypyrrolidin-1-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol (PubChem CID 122523463) has the molecular formula C22H29FN8O2 and a molecular weight of 456.53 g/mol. Its IUPAC name is (3S,4R)-3-fluoro-1-[4-[[3-[(3S)-3-hydroxypyrrolidin-1-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol.

Molecular Properties

Compound Name(3S,4R)-3-fluoro-1-[4-[[3-[(3S)-3-hydroxypyrrolidin-1-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol
PubChem CID122523463
Molecular FormulaC22H29FN8O2
Molecular Weight456.53 g/mol
Exact Mass456.24
IUPAC Name(3S,4R)-3-fluoro-1-[4-[[3-[(3S)-3-hydroxypyrrolidin-1-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol
SMILESCC(C)n1nc(N2CC[C@H](O)C2)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@H](F)C4)n3)cc21
InChIInChI=1S/C22H29FN8O2/c1-13(2)31-17-9-20(25-10-15(17)21(28-31)29-7-4-14(32)11-29)26-19-3-6-24-22(27-19)30-8-5-18(33)16(23)12-30/h3,6,9-10,13-14,16,18,32-33H,4-5,7-8,11-12H2,1-2H3,(H,24,25,26,27)/t14-,16-,18+/m0/s1
InChIKeyYGLRHIWQWRTEJY-QILLFSRXSA-N
XLogP2.03
TPSA115.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (3S,4R)-3-fluoro-1-[4-[[3-[(3S)-3-hydroxypyrrolidin-1-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-fluoro-1-[4-[[3-[(3S)-3-hydroxypyrrolidin-1-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol?
The IUPAC name of (3S,4R)-3-fluoro-1-[4-[[3-[(3S)-3-hydroxypyrrolidin-1-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol (CID 122523463) is (3S,4R)-3-fluoro-1-[4-[[3-[(3S)-3-hydroxypyrrolidin-1-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol.
What is the SMILES notation for (3S,4R)-3-fluoro-1-[4-[[3-[(3S)-3-hydroxypyrrolidin-1-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol?
The canonical SMILES for (3S,4R)-3-fluoro-1-[4-[[3-[(3S)-3-hydroxypyrrolidin-1-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol is CC(C)n1nc(N2CC[C@H](O)C2)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@H](F)C4)n3)cc21.
What is the InChIKey of (3S,4R)-3-fluoro-1-[4-[[3-[(3S)-3-hydroxypyrrolidin-1-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol?
The InChIKey is YGLRHIWQWRTEJY-QILLFSRXSA-N. The full InChI is InChI=1S/C22H29FN8O2/c1-13(2)31-17-9-20(25-10-15(17)21(28-31)29-7-4-14(32)11-29)26-19-3-6-24-22(27-19)30-8-5-18(33)16(23)12-30/h3,6,9-10,13-14,16,18,32-33H,4-5,7-8,11-12H2,1-2H3,(H,24,25,26,27)/t14-,16-,18+/m0/s1.
What are the key properties of (3S,4R)-3-fluoro-1-[4-[[3-[(3S)-3-hydroxypyrrolidin-1-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol?
(3S,4R)-3-fluoro-1-[4-[[3-[(3S)-3-hydroxypyrrolidin-1-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol has a molecular weight of 456.53 g/mol, XLogP of 2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-fluoro-1-[4-[[3-[(3S)-3-hydroxypyrrolidin-1-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol is sourced from PubChem (CID 122523463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).