(3-fluorocyclobutyl) 4-[2-[5-(4-hydroxyoxan-4-yl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate

C26H30FN5O4 — CID 138570270

IUPAC(3-fluorocyclobutyl) 4-[2-[5-(4-hydroxyoxan-4-yl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
SMILESO=C(OC1CC(F)C1)N1CCN(c2ccnc3[nH]c(-c4ccc(C5(O)CCOCC5)cn4)cc23)CC1
InChIInChI=1S/C26H30FN5O4/c27-18-13-19(14-18)36-25(33)32-9-7-31(8-10-32)23-3-6-28-24-20(23)15-22(30-24)21-2-1-17(16-29-21)26(34)4-11-35-12-5-26/h1-3,6,15-16,18-19,34H,4-5,7-14H2,(H,28,30)
InChIKeyIMFMQUHAUNHIQM-UHFFFAOYSA-N
MW495.56 g/mol
LogP3.38
Rot. Bonds4

About (3-fluorocyclobutyl) 4-[2-[5-(4-hydroxyoxan-4-yl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate

(3-fluorocyclobutyl) 4-[2-[5-(4-hydroxyoxan-4-yl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate (PubChem CID 138570270) has the molecular formula C26H30FN5O4 and a molecular weight of 495.56 g/mol. Its IUPAC name is (3-fluorocyclobutyl) 4-[2-[5-(4-hydroxyoxan-4-yl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(3-fluorocyclobutyl) 4-[2-[5-(4-hydroxyoxan-4-yl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
PubChem CID138570270
Molecular FormulaC26H30FN5O4
Molecular Weight495.56 g/mol
Exact Mass495.23
IUPAC Name(3-fluorocyclobutyl) 4-[2-[5-(4-hydroxyoxan-4-yl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
SMILESO=C(OC1CC(F)C1)N1CCN(c2ccnc3[nH]c(-c4ccc(C5(O)CCOCC5)cn4)cc23)CC1
InChIInChI=1S/C26H30FN5O4/c27-18-13-19(14-18)36-25(33)32-9-7-31(8-10-32)23-3-6-28-24-20(23)15-22(30-24)21-2-1-17(16-29-21)26(34)4-11-35-12-5-26/h1-3,6,15-16,18-19,34H,4-5,7-14H2,(H,28,30)
InChIKeyIMFMQUHAUNHIQM-UHFFFAOYSA-N
XLogP3.38
TPSA103.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-fluorocyclobutyl) 4-[2-[5-(4-hydroxyoxan-4-yl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?
The IUPAC name of (3-fluorocyclobutyl) 4-[2-[5-(4-hydroxyoxan-4-yl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate (CID 138570270) is (3-fluorocyclobutyl) 4-[2-[5-(4-hydroxyoxan-4-yl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for (3-fluorocyclobutyl) 4-[2-[5-(4-hydroxyoxan-4-yl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for (3-fluorocyclobutyl) 4-[2-[5-(4-hydroxyoxan-4-yl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate is O=C(OC1CC(F)C1)N1CCN(c2ccnc3[nH]c(-c4ccc(C5(O)CCOCC5)cn4)cc23)CC1.
What is the InChIKey of (3-fluorocyclobutyl) 4-[2-[5-(4-hydroxyoxan-4-yl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?
The InChIKey is IMFMQUHAUNHIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O4/c27-18-13-19(14-18)36-25(33)32-9-7-31(8-10-32)23-3-6-28-24-20(23)15-22(30-24)21-2-1-17(16-29-21)26(34)4-11-35-12-5-26/h1-3,6,15-16,18-19,34H,4-5,7-14H2,(H,28,30).
What are the key properties of (3-fluorocyclobutyl) 4-[2-[5-(4-hydroxyoxan-4-yl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?
(3-fluorocyclobutyl) 4-[2-[5-(4-hydroxyoxan-4-yl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate has a molecular weight of 495.56 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorocyclobutyl) 4-[2-[5-(4-hydroxyoxan-4-yl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 138570270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).