2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile

C32H34FN7O3 — CID 118537441

IUPAC2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile
SMILESCOc1cc(-c2cc3c(-c4ccc(O[C@H]5CCNC[C@H]5F)c(C#N)c4)ncnc3[nH]2)ccc1N1CCN(C2COC2)CC1
InChIInChI=1S/C32H34FN7O3/c1-41-30-13-20(2-4-27(30)40-10-8-39(9-11-40)23-17-42-18-23)26-14-24-31(36-19-37-32(24)38-26)21-3-5-28(22(12-21)15-34)43-29-6-7-35-16-25(29)33/h2-5,12-14,19,23,25,29,35H,6-11,16-18H2,1H3,(H,36,37,38)/t25-,29+/m1/s1
InChIKeyBGXAJMOKNLNIKN-IRPSRAIASA-N
MW583.67 g/mol
LogP3.77
Rot. Bonds7

About 2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile

2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile (PubChem CID 118537441) has the molecular formula C32H34FN7O3 and a molecular weight of 583.67 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile
PubChem CID118537441
Molecular FormulaC32H34FN7O3
Molecular Weight583.67 g/mol
Exact Mass583.27
IUPAC Name2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile
SMILESCOc1cc(-c2cc3c(-c4ccc(O[C@H]5CCNC[C@H]5F)c(C#N)c4)ncnc3[nH]2)ccc1N1CCN(C2COC2)CC1
InChIInChI=1S/C32H34FN7O3/c1-41-30-13-20(2-4-27(30)40-10-8-39(9-11-40)23-17-42-18-23)26-14-24-31(36-19-37-32(24)38-26)21-3-5-28(22(12-21)15-34)43-29-6-7-35-16-25(29)33/h2-5,12-14,19,23,25,29,35H,6-11,16-18H2,1H3,(H,36,37,38)/t25-,29+/m1/s1
InChIKeyBGXAJMOKNLNIKN-IRPSRAIASA-N
XLogP3.77
TPSA111.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.67
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile (CID 118537441) is 2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile is COc1cc(-c2cc3c(-c4ccc(O[C@H]5CCNC[C@H]5F)c(C#N)c4)ncnc3[nH]2)ccc1N1CCN(C2COC2)CC1.
What is the InChIKey of 2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile?
The InChIKey is BGXAJMOKNLNIKN-IRPSRAIASA-N. The full InChI is InChI=1S/C32H34FN7O3/c1-41-30-13-20(2-4-27(30)40-10-8-39(9-11-40)23-17-42-18-23)26-14-24-31(36-19-37-32(24)38-26)21-3-5-28(22(12-21)15-34)43-29-6-7-35-16-25(29)33/h2-5,12-14,19,23,25,29,35H,6-11,16-18H2,1H3,(H,36,37,38)/t25-,29+/m1/s1.
What are the key properties of 2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile?
2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile has a molecular weight of 583.67 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 118537441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).