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

C27H34FN7O4 — CID 135368514

IUPAC(3S)-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxamide
SMILESCCOCCOCCOCCNC(=O)N1CCC[C@H](n2ccc3cnc(-c4c[nH]c5ncc(F)cc45)nc32)C1
InChIInChI=1S/C27H34FN7O4/c1-2-37-10-11-39-13-12-38-9-6-29-27(36)34-7-3-4-21(18-34)35-8-5-19-15-30-25(33-26(19)35)23-17-32-24-22(23)14-20(28)16-31-24/h5,8,14-17,21H,2-4,6-7,9-13,18H2,1H3,(H,29,36)(H,31,32)/t21-/m0/s1
InChIKeyMEDVCDJXDFXVFT-NRFANRHFSA-N
MW539.61 g/mol
LogP3.53
Rot. Bonds12

About (3S)-N-[2-[2-(2-ethoxyethoxy)ethoxy]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-[2-(2-ethoxyethoxy)ethoxy]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 135368514) has the molecular formula C27H34FN7O4 and a molecular weight of 539.61 g/mol. Its IUPAC name is (3S)-N-[2-[2-(2-ethoxyethoxy)ethoxy]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-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxamide
PubChem CID135368514
Molecular FormulaC27H34FN7O4
Molecular Weight539.61 g/mol
Exact Mass539.27
IUPAC Name(3S)-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxamide
SMILESCCOCCOCCOCCNC(=O)N1CCC[C@H](n2ccc3cnc(-c4c[nH]c5ncc(F)cc45)nc32)C1
InChIInChI=1S/C27H34FN7O4/c1-2-37-10-11-39-13-12-38-9-6-29-27(36)34-7-3-4-21(18-34)35-8-5-19-15-30-25(33-26(19)35)23-17-32-24-22(23)14-20(28)16-31-24/h5,8,14-17,21H,2-4,6-7,9-13,18H2,1H3,(H,29,36)(H,31,32)/t21-/m0/s1
InChIKeyMEDVCDJXDFXVFT-NRFANRHFSA-N
XLogP3.53
TPSA119.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.61
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-[2-(2-ethoxyethoxy)ethoxy]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-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxamide (CID 135368514) is (3S)-N-[2-[2-(2-ethoxyethoxy)ethoxy]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-[2-(2-ethoxyethoxy)ethoxy]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-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxamide is CCOCCOCCOCCNC(=O)N1CCC[C@H](n2ccc3cnc(-c4c[nH]c5ncc(F)cc45)nc32)C1.
What is the InChIKey of (3S)-N-[2-[2-(2-ethoxyethoxy)ethoxy]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 MEDVCDJXDFXVFT-NRFANRHFSA-N. The full InChI is InChI=1S/C27H34FN7O4/c1-2-37-10-11-39-13-12-38-9-6-29-27(36)34-7-3-4-21(18-34)35-8-5-19-15-30-25(33-26(19)35)23-17-32-24-22(23)14-20(28)16-31-24/h5,8,14-17,21H,2-4,6-7,9-13,18H2,1H3,(H,29,36)(H,31,32)/t21-/m0/s1.
What are the key properties of (3S)-N-[2-[2-(2-ethoxyethoxy)ethoxy]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-[2-(2-ethoxyethoxy)ethoxy]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 539.61 g/mol, XLogP of 3.53, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-[2-(2-ethoxyethoxy)ethoxy]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 135368514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).