2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile

C33H35FN6O3 — CID 118551860

IUPAC2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
SMILESCOc1cc(-c2cc3c(-c4ccc(O[C@H]5CCNC[C@H]5F)c(C#N)c4)nccc3[nH]2)ccc1N1CCN(C2COC2)CC1
InChIInChI=1S/C33H35FN6O3/c1-41-32-15-21(2-4-29(32)40-12-10-39(11-13-40)24-19-42-20-24)28-16-25-27(38-28)6-9-37-33(25)22-3-5-30(23(14-22)17-35)43-31-7-8-36-18-26(31)34/h2-6,9,14-16,24,26,31,36,38H,7-8,10-13,18-20H2,1H3/t26-,31+/m1/s1
InChIKeyGOXYEHLTGQLWFK-NEEKEDPPSA-N
MW582.68 g/mol
LogP4.38
Rot. Bonds7

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

2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile (PubChem CID 118551860) has the molecular formula C33H35FN6O3 and a molecular weight of 582.68 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
PubChem CID118551860
Molecular FormulaC33H35FN6O3
Molecular Weight582.68 g/mol
Exact Mass582.28
IUPAC Name2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
SMILESCOc1cc(-c2cc3c(-c4ccc(O[C@H]5CCNC[C@H]5F)c(C#N)c4)nccc3[nH]2)ccc1N1CCN(C2COC2)CC1
InChIInChI=1S/C33H35FN6O3/c1-41-32-15-21(2-4-29(32)40-12-10-39(11-13-40)24-19-42-20-24)28-16-25-27(38-28)6-9-37-33(25)22-3-5-30(23(14-22)17-35)43-31-7-8-36-18-26(31)34/h2-6,9,14-16,24,26,31,36,38H,7-8,10-13,18-20H2,1H3/t26-,31+/m1/s1
InChIKeyGOXYEHLTGQLWFK-NEEKEDPPSA-N
XLogP4.38
TPSA98.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.68
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?
The IUPAC name of 2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile (CID 118551860) is 2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile.
What is the SMILES notation for 2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?
The canonical SMILES for 2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile is COc1cc(-c2cc3c(-c4ccc(O[C@H]5CCNC[C@H]5F)c(C#N)c4)nccc3[nH]2)ccc1N1CCN(C2COC2)CC1.
What is the InChIKey of 2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?
The InChIKey is GOXYEHLTGQLWFK-NEEKEDPPSA-N. The full InChI is InChI=1S/C33H35FN6O3/c1-41-32-15-21(2-4-29(32)40-12-10-39(11-13-40)24-19-42-20-24)28-16-25-27(38-28)6-9-37-33(25)22-3-5-30(23(14-22)17-35)43-31-7-8-36-18-26(31)34/h2-6,9,14-16,24,26,31,36,38H,7-8,10-13,18-20H2,1H3/t26-,31+/m1/s1.
What are the key properties of 2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?
2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile has a molecular weight of 582.68 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 118551860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).