(3S)-N-[2-(5-ethoxypentoxy)ethyl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxamide

C28H36FN7O3 — CID 135368579

IUPAC(3S)-N-[2-(5-ethoxypentoxy)ethyl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxamide
SMILESCCOCCCCCOCCNC(=O)N1CCC[C@H](n2ccc3cnc(-c4c[nH]c5ncc(F)cc45)nc32)C1
InChIInChI=1S/C28H36FN7O3/c1-2-38-12-4-3-5-13-39-14-9-30-28(37)35-10-6-7-22(19-35)36-11-8-20-16-31-26(34-27(20)36)24-18-33-25-23(24)15-21(29)17-32-25/h8,11,15-18,22H,2-7,9-10,12-14,19H2,1H3,(H,30,37)(H,32,33)/t22-/m0/s1
InChIKeyJXBUNSBOPCWFCR-QFIPXVFZSA-N
MW537.64 g/mol
LogP4.68
Rot. Bonds12

About (3S)-N-[2-(5-ethoxypentoxy)ethyl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxamide

(3S)-N-[2-(5-ethoxypentoxy)ethyl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxamide (PubChem CID 135368579) has the molecular formula C28H36FN7O3 and a molecular weight of 537.64 g/mol. Its IUPAC name is (3S)-N-[2-(5-ethoxypentoxy)ethyl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(5-ethoxypentoxy)ethyl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxamide
PubChem CID135368579
Molecular FormulaC28H36FN7O3
Molecular Weight537.64 g/mol
Exact Mass537.29
IUPAC Name(3S)-N-[2-(5-ethoxypentoxy)ethyl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxamide
SMILESCCOCCCCCOCCNC(=O)N1CCC[C@H](n2ccc3cnc(-c4c[nH]c5ncc(F)cc45)nc32)C1
InChIInChI=1S/C28H36FN7O3/c1-2-38-12-4-3-5-13-39-14-9-30-28(37)35-10-6-7-22(19-35)36-11-8-20-16-31-26(34-27(20)36)24-18-33-25-23(24)15-21(29)17-32-25/h8,11,15-18,22H,2-7,9-10,12-14,19H2,1H3,(H,30,37)(H,32,33)/t22-/m0/s1
InChIKeyJXBUNSBOPCWFCR-QFIPXVFZSA-N
XLogP4.68
TPSA110.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.64
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(5-ethoxypentoxy)ethyl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxamide?
The IUPAC name of (3S)-N-[2-(5-ethoxypentoxy)ethyl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxamide (CID 135368579) is (3S)-N-[2-(5-ethoxypentoxy)ethyl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[2-(5-ethoxypentoxy)ethyl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxamide?
The canonical SMILES for (3S)-N-[2-(5-ethoxypentoxy)ethyl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxamide is CCOCCCCCOCCNC(=O)N1CCC[C@H](n2ccc3cnc(-c4c[nH]c5ncc(F)cc45)nc32)C1.
What is the InChIKey of (3S)-N-[2-(5-ethoxypentoxy)ethyl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxamide?
The InChIKey is JXBUNSBOPCWFCR-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H36FN7O3/c1-2-38-12-4-3-5-13-39-14-9-30-28(37)35-10-6-7-22(19-35)36-11-8-20-16-31-26(34-27(20)36)24-18-33-25-23(24)15-21(29)17-32-25/h8,11,15-18,22H,2-7,9-10,12-14,19H2,1H3,(H,30,37)(H,32,33)/t22-/m0/s1.
What are the key properties of (3S)-N-[2-(5-ethoxypentoxy)ethyl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxamide?
(3S)-N-[2-(5-ethoxypentoxy)ethyl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxamide has a molecular weight of 537.64 g/mol, XLogP of 4.68, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(5-ethoxypentoxy)ethyl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxamide is sourced from PubChem (CID 135368579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).