N-[(3R)-3-fluorocyclopentyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxy-1H-pyrrolo[2,3-b]pyridine-3-carboxamide

C21H25FN4O3 — CID 137387042

IUPACN-[(3R)-3-fluorocyclopentyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxy-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESC=CC(=O)N1CCC(Oc2cnc3[nH]cc(C(=O)NC4CC[C@@H](F)C4)c3c2)CC1
InChIInChI=1S/C21H25FN4O3/c1-2-19(27)26-7-5-15(6-8-26)29-16-10-17-18(12-24-20(17)23-11-16)21(28)25-14-4-3-13(22)9-14/h2,10-15H,1,3-9H2,(H,23,24)(H,25,28)/t13-,14?/m1/s1
InChIKeyCOUBAMSIYIHZMU-KWCCSABGSA-N
MW400.45 g/mol
LogP2.74
Rot. Bonds5

About N-[(3R)-3-fluorocyclopentyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxy-1H-pyrrolo[2,3-b]pyridine-3-carboxamide

N-[(3R)-3-fluorocyclopentyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxy-1H-pyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 137387042) has the molecular formula C21H25FN4O3 and a molecular weight of 400.45 g/mol. Its IUPAC name is N-[(3R)-3-fluorocyclopentyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxy-1H-pyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3R)-3-fluorocyclopentyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxy-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
PubChem CID137387042
Molecular FormulaC21H25FN4O3
Molecular Weight400.45 g/mol
Exact Mass400.19
IUPAC NameN-[(3R)-3-fluorocyclopentyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxy-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESC=CC(=O)N1CCC(Oc2cnc3[nH]cc(C(=O)NC4CC[C@@H](F)C4)c3c2)CC1
InChIInChI=1S/C21H25FN4O3/c1-2-19(27)26-7-5-15(6-8-26)29-16-10-17-18(12-24-20(17)23-11-16)21(28)25-14-4-3-13(22)9-14/h2,10-15H,1,3-9H2,(H,23,24)(H,25,28)/t13-,14?/m1/s1
InChIKeyCOUBAMSIYIHZMU-KWCCSABGSA-N
XLogP2.74
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 168270717
CID 168270717
CID 168274289
CID 168274289
CID 168286130
CID 168286130
CID 168294379
CID 168294379
CID 168295385
CID 168295385
CID 71581423
CID 71581423
CID 168294558
CID 168294558
CID 168295243
CID 168295243
CID 168297413
CID 168297413
CID 168297612
CID 168297612
CID 168270499
CID 168270499
CID 168279812
CID 168279812

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-fluorocyclopentyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxy-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of N-[(3R)-3-fluorocyclopentyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxy-1H-pyrrolo[2,3-b]pyridine-3-carboxamide (CID 137387042) is N-[(3R)-3-fluorocyclopentyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxy-1H-pyrrolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for N-[(3R)-3-fluorocyclopentyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxy-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for N-[(3R)-3-fluorocyclopentyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxy-1H-pyrrolo[2,3-b]pyridine-3-carboxamide is C=CC(=O)N1CCC(Oc2cnc3[nH]cc(C(=O)NC4CC[C@@H](F)C4)c3c2)CC1.
What is the InChIKey of N-[(3R)-3-fluorocyclopentyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxy-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is COUBAMSIYIHZMU-KWCCSABGSA-N. The full InChI is InChI=1S/C21H25FN4O3/c1-2-19(27)26-7-5-15(6-8-26)29-16-10-17-18(12-24-20(17)23-11-16)21(28)25-14-4-3-13(22)9-14/h2,10-15H,1,3-9H2,(H,23,24)(H,25,28)/t13-,14?/m1/s1.
What are the key properties of N-[(3R)-3-fluorocyclopentyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxy-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
N-[(3R)-3-fluorocyclopentyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxy-1H-pyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 400.45 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-fluorocyclopentyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxy-1H-pyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 137387042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).