2-[2-cyano-4-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid

C33H33F2N7O5 — CID 138532364

IUPAC2-[2-cyano-4-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid
SMILESCOc1cc(-c2cc3c(-c4ccc(OC5N(C(=O)O)CCCC5(F)F)c(C#N)c4)ncnc3[nH]2)ccc1N1CCN(C2COC2)CC1
InChIInChI=1S/C33H33F2N7O5/c1-45-28-14-20(3-5-26(28)41-11-9-40(10-12-41)23-17-46-18-23)25-15-24-29(37-19-38-30(24)39-25)21-4-6-27(22(13-21)16-36)47-31-33(34,35)7-2-8-42(31)32(43)44/h3-6,13-15,19,23,31H,2,7-12,17-18H2,1H3,(H,43,44)(H,37,38,39)
InChIKeyMCQQPTSBPPTAPS-UHFFFAOYSA-N
MW645.67 g/mol
LogP4.81
Rot. Bonds7

About 2-[2-cyano-4-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid

2-[2-cyano-4-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid (PubChem CID 138532364) has the molecular formula C33H33F2N7O5 and a molecular weight of 645.67 g/mol. Its IUPAC name is 2-[2-cyano-4-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-cyano-4-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid
PubChem CID138532364
Molecular FormulaC33H33F2N7O5
Molecular Weight645.67 g/mol
Exact Mass645.25
IUPAC Name2-[2-cyano-4-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid
SMILESCOc1cc(-c2cc3c(-c4ccc(OC5N(C(=O)O)CCCC5(F)F)c(C#N)c4)ncnc3[nH]2)ccc1N1CCN(C2COC2)CC1
InChIInChI=1S/C33H33F2N7O5/c1-45-28-14-20(3-5-26(28)41-11-9-40(10-12-41)23-17-46-18-23)25-15-24-29(37-19-38-30(24)39-25)21-4-6-27(22(13-21)16-36)47-31-33(34,35)7-2-8-42(31)32(43)44/h3-6,13-15,19,23,31H,2,7-12,17-18H2,1H3,(H,43,44)(H,37,38,39)
InChIKeyMCQQPTSBPPTAPS-UHFFFAOYSA-N
XLogP4.81
TPSA140.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.67
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[2-cyano-4-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-cyano-4-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid?
The IUPAC name of 2-[2-cyano-4-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid (CID 138532364) is 2-[2-cyano-4-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid.
What is the SMILES notation for 2-[2-cyano-4-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid?
The canonical SMILES for 2-[2-cyano-4-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid is COc1cc(-c2cc3c(-c4ccc(OC5N(C(=O)O)CCCC5(F)F)c(C#N)c4)ncnc3[nH]2)ccc1N1CCN(C2COC2)CC1.
What is the InChIKey of 2-[2-cyano-4-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid?
The InChIKey is MCQQPTSBPPTAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N7O5/c1-45-28-14-20(3-5-26(28)41-11-9-40(10-12-41)23-17-46-18-23)25-15-24-29(37-19-38-30(24)39-25)21-4-6-27(22(13-21)16-36)47-31-33(34,35)7-2-8-42(31)32(43)44/h3-6,13-15,19,23,31H,2,7-12,17-18H2,1H3,(H,43,44)(H,37,38,39).
What are the key properties of 2-[2-cyano-4-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid?
2-[2-cyano-4-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid has a molecular weight of 645.67 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyano-4-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 138532364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).