cyclopropyl-[4-[2-[4-(3,3-difluoropiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone

C26H29F2N5O — CID 138570087

IUPACcyclopropyl-[4-[2-[4-(3,3-difluoropiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone
SMILESO=C(C1CC1)N1CCN(c2ccnc3[nH]c(-c4ccc(C5CCNCC5(F)F)cc4)cc23)CC1
InChIInChI=1S/C26H29F2N5O/c27-26(28)16-29-9-7-21(26)17-1-3-18(4-2-17)22-15-20-23(8-10-30-24(20)31-22)32-11-13-33(14-12-32)25(34)19-5-6-19/h1-4,8,10,15,19,21,29H,5-7,9,11-14,16H2,(H,30,31)
InChIKeyNKTANVQOJIIHIO-UHFFFAOYSA-N
MW465.55 g/mol
LogP4.00
Rot. Bonds4

About cyclopropyl-[4-[2-[4-(3,3-difluoropiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone

cyclopropyl-[4-[2-[4-(3,3-difluoropiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone (PubChem CID 138570087) has the molecular formula C26H29F2N5O and a molecular weight of 465.55 g/mol. Its IUPAC name is cyclopropyl-[4-[2-[4-(3,3-difluoropiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-[2-[4-(3,3-difluoropiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone
PubChem CID138570087
Molecular FormulaC26H29F2N5O
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Namecyclopropyl-[4-[2-[4-(3,3-difluoropiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone
SMILESO=C(C1CC1)N1CCN(c2ccnc3[nH]c(-c4ccc(C5CCNCC5(F)F)cc4)cc23)CC1
InChIInChI=1S/C26H29F2N5O/c27-26(28)16-29-9-7-21(26)17-1-3-18(4-2-17)22-15-20-23(8-10-30-24(20)31-22)32-11-13-33(14-12-32)25(34)19-5-6-19/h1-4,8,10,15,19,21,29H,5-7,9,11-14,16H2,(H,30,31)
InChIKeyNKTANVQOJIIHIO-UHFFFAOYSA-N
XLogP4.00
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-[2-[4-(3,3-difluoropiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of cyclopropyl-[4-[2-[4-(3,3-difluoropiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone (CID 138570087) is cyclopropyl-[4-[2-[4-(3,3-difluoropiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[4-[2-[4-(3,3-difluoropiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[4-[2-[4-(3,3-difluoropiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone is O=C(C1CC1)N1CCN(c2ccnc3[nH]c(-c4ccc(C5CCNCC5(F)F)cc4)cc23)CC1.
What is the InChIKey of cyclopropyl-[4-[2-[4-(3,3-difluoropiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone?
The InChIKey is NKTANVQOJIIHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N5O/c27-26(28)16-29-9-7-21(26)17-1-3-18(4-2-17)22-15-20-23(8-10-30-24(20)31-22)32-11-13-33(14-12-32)25(34)19-5-6-19/h1-4,8,10,15,19,21,29H,5-7,9,11-14,16H2,(H,30,31).
What are the key properties of cyclopropyl-[4-[2-[4-(3,3-difluoropiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone?
cyclopropyl-[4-[2-[4-(3,3-difluoropiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone has a molecular weight of 465.55 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-[2-[4-(3,3-difluoropiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 138570087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).