4-[4-(3-chloro-5-fluorophenoxy)piperidin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile

C24H23ClFN7O — CID 57331384

IUPAC4-[4-(3-chloro-5-fluorophenoxy)piperidin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile
SMILESN#CCC(CN1CCC(Oc2cc(F)cc(Cl)c2)CC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C24H23ClFN7O/c25-17-9-18(26)11-21(10-17)34-20-3-7-32(8-4-20)14-19(1-5-27)33-13-16(12-31-33)23-22-2-6-28-24(22)30-15-29-23/h2,6,9-13,15,19-20H,1,3-4,7-8,14H2,(H,28,29,30)
InChIKeyGMMRSVRQQIOIKN-UHFFFAOYSA-N
MW479.95 g/mol
LogP4.61
Rot. Bonds7

About 4-[4-(3-chloro-5-fluorophenoxy)piperidin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile

4-[4-(3-chloro-5-fluorophenoxy)piperidin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile (PubChem CID 57331384) has the molecular formula C24H23ClFN7O and a molecular weight of 479.95 g/mol. Its IUPAC name is 4-[4-(3-chloro-5-fluorophenoxy)piperidin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[4-(3-chloro-5-fluorophenoxy)piperidin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile
PubChem CID57331384
Molecular FormulaC24H23ClFN7O
Molecular Weight479.95 g/mol
Exact Mass479.16
IUPAC Name4-[4-(3-chloro-5-fluorophenoxy)piperidin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile
SMILESN#CCC(CN1CCC(Oc2cc(F)cc(Cl)c2)CC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C24H23ClFN7O/c25-17-9-18(26)11-21(10-17)34-20-3-7-32(8-4-20)14-19(1-5-27)33-13-16(12-31-33)23-22-2-6-28-24(22)30-15-29-23/h2,6,9-13,15,19-20H,1,3-4,7-8,14H2,(H,28,29,30)
InChIKeyGMMRSVRQQIOIKN-UHFFFAOYSA-N
XLogP4.61
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.95
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chloro-5-fluorophenoxy)piperidin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile?
The IUPAC name of 4-[4-(3-chloro-5-fluorophenoxy)piperidin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile (CID 57331384) is 4-[4-(3-chloro-5-fluorophenoxy)piperidin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile.
What is the SMILES notation for 4-[4-(3-chloro-5-fluorophenoxy)piperidin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile?
The canonical SMILES for 4-[4-(3-chloro-5-fluorophenoxy)piperidin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile is N#CCC(CN1CCC(Oc2cc(F)cc(Cl)c2)CC1)n1cc(-c2ncnc3[nH]ccc23)cn1.
What is the InChIKey of 4-[4-(3-chloro-5-fluorophenoxy)piperidin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile?
The InChIKey is GMMRSVRQQIOIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN7O/c25-17-9-18(26)11-21(10-17)34-20-3-7-32(8-4-20)14-19(1-5-27)33-13-16(12-31-33)23-22-2-6-28-24(22)30-15-29-23/h2,6,9-13,15,19-20H,1,3-4,7-8,14H2,(H,28,29,30).
What are the key properties of 4-[4-(3-chloro-5-fluorophenoxy)piperidin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile?
4-[4-(3-chloro-5-fluorophenoxy)piperidin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile has a molecular weight of 479.95 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chloro-5-fluorophenoxy)piperidin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile is sourced from PubChem (CID 57331384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).