(3S)-3-[(3S)-1-(5-fluoro-2-methoxypyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile

C21H20FN9O — CID 59589185

IUPAC(3S)-3-[(3S)-1-(5-fluoro-2-methoxypyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
SMILESCOc1ncc(F)c(N2CC[C@H]([C@H](CC#N)n3cc(-c4ncnc5[nH]ccc45)cn3)C2)n1
InChIInChI=1S/C21H20FN9O/c1-32-21-25-9-16(22)20(29-21)30-7-4-13(10-30)17(2-5-23)31-11-14(8-28-31)18-15-3-6-24-19(15)27-12-26-18/h3,6,8-9,11-13,17H,2,4,7,10H2,1H3,(H,24,26,27)/t13-,17-/m0/s1
InChIKeyDLOPYAXWZBPRKS-GUYCJALGSA-N
MW433.45 g/mol
LogP2.74
Rot. Bonds6

About (3S)-3-[(3S)-1-(5-fluoro-2-methoxypyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile

(3S)-3-[(3S)-1-(5-fluoro-2-methoxypyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile (PubChem CID 59589185) has the molecular formula C21H20FN9O and a molecular weight of 433.45 g/mol. Its IUPAC name is (3S)-3-[(3S)-1-(5-fluoro-2-methoxypyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name(3S)-3-[(3S)-1-(5-fluoro-2-methoxypyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
PubChem CID59589185
Molecular FormulaC21H20FN9O
Molecular Weight433.45 g/mol
Exact Mass433.18
IUPAC Name(3S)-3-[(3S)-1-(5-fluoro-2-methoxypyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
SMILESCOc1ncc(F)c(N2CC[C@H]([C@H](CC#N)n3cc(-c4ncnc5[nH]ccc45)cn3)C2)n1
InChIInChI=1S/C21H20FN9O/c1-32-21-25-9-16(22)20(29-21)30-7-4-13(10-30)17(2-5-23)31-11-14(8-28-31)18-15-3-6-24-19(15)27-12-26-18/h3,6,8-9,11-13,17H,2,4,7,10H2,1H3,(H,24,26,27)/t13-,17-/m0/s1
InChIKeyDLOPYAXWZBPRKS-GUYCJALGSA-N
XLogP2.74
TPSA121.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.45
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3S)-1-(5-fluoro-2-methoxypyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
The IUPAC name of (3S)-3-[(3S)-1-(5-fluoro-2-methoxypyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile (CID 59589185) is (3S)-3-[(3S)-1-(5-fluoro-2-methoxypyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile.
What is the SMILES notation for (3S)-3-[(3S)-1-(5-fluoro-2-methoxypyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
The canonical SMILES for (3S)-3-[(3S)-1-(5-fluoro-2-methoxypyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile is COc1ncc(F)c(N2CC[C@H]([C@H](CC#N)n3cc(-c4ncnc5[nH]ccc45)cn3)C2)n1.
What is the InChIKey of (3S)-3-[(3S)-1-(5-fluoro-2-methoxypyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
The InChIKey is DLOPYAXWZBPRKS-GUYCJALGSA-N. The full InChI is InChI=1S/C21H20FN9O/c1-32-21-25-9-16(22)20(29-21)30-7-4-13(10-30)17(2-5-23)31-11-14(8-28-31)18-15-3-6-24-19(15)27-12-26-18/h3,6,8-9,11-13,17H,2,4,7,10H2,1H3,(H,24,26,27)/t13-,17-/m0/s1.
What are the key properties of (3S)-3-[(3S)-1-(5-fluoro-2-methoxypyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
(3S)-3-[(3S)-1-(5-fluoro-2-methoxypyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile has a molecular weight of 433.45 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3S)-1-(5-fluoro-2-methoxypyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 59589185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).