3-fluoropropyl 4-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate

C18H22FN5O3 — CID 118267505

IUPAC3-fluoropropyl 4-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate
SMILESNC(=O)/C=C/c1c[nH]c2ncc(N3CCN(C(=O)OCCCF)CC3)cc12
InChIInChI=1S/C18H22FN5O3/c19-4-1-9-27-18(26)24-7-5-23(6-8-24)14-10-15-13(2-3-16(20)25)11-21-17(15)22-12-14/h2-3,10-12H,1,4-9H2,(H2,20,25)(H,21,22)/b3-2+
InChIKeyDGXPRXKQDXUGKN-NSCUHMNNSA-N
MW375.40 g/mol
LogP1.68
Rot. Bonds6

About 3-fluoropropyl 4-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate

3-fluoropropyl 4-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate (PubChem CID 118267505) has the molecular formula C18H22FN5O3 and a molecular weight of 375.40 g/mol. Its IUPAC name is 3-fluoropropyl 4-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name3-fluoropropyl 4-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate
PubChem CID118267505
Molecular FormulaC18H22FN5O3
Molecular Weight375.40 g/mol
Exact Mass375.17
IUPAC Name3-fluoropropyl 4-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate
SMILESNC(=O)/C=C/c1c[nH]c2ncc(N3CCN(C(=O)OCCCF)CC3)cc12
InChIInChI=1S/C18H22FN5O3/c19-4-1-9-27-18(26)24-7-5-23(6-8-24)14-10-15-13(2-3-16(20)25)11-21-17(15)22-12-14/h2-3,10-12H,1,4-9H2,(H2,20,25)(H,21,22)/b3-2+
InChIKeyDGXPRXKQDXUGKN-NSCUHMNNSA-N
XLogP1.68
TPSA104.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-[4-(3-hydroxybutanoyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118267975
(E)-3-[5-[4-[(1R,3S)-3-methylcyclopentanecarbonyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 122705577
ethyl 4-[7-[(E)-3-amino-3-oxoprop-1-enyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperazine-1-carboxylate
CID 122705515
(E)-4-[5-[4-[(2R)-2-hydroxypropanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one
CID 122705642
N-[1-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]benzamide
CID 118265385
(E)-4-[5-[4-(3,5-difluoropyridine-2-carbonyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one
CID 122705647
2,2-dimethylpropyl 4-[7-[(E)-3-amino-3-oxoprop-1-enyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperazine-1-carboxylate
CID 118267353
3-[5-(6-piperidin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 123739902
3-(5-acetamido-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 69010992
(E)-3-[5-[4-(piperidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118264194
(E)-3-[2-(4-butanoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 122705542
3-[5-[4-(piperidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 123477122

Frequently Asked Questions

What is the IUPAC name of 3-fluoropropyl 4-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate?
The IUPAC name of 3-fluoropropyl 4-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate (CID 118267505) is 3-fluoropropyl 4-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for 3-fluoropropyl 4-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate?
The canonical SMILES for 3-fluoropropyl 4-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate is NC(=O)/C=C/c1c[nH]c2ncc(N3CCN(C(=O)OCCCF)CC3)cc12.
What is the InChIKey of 3-fluoropropyl 4-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate?
The InChIKey is DGXPRXKQDXUGKN-NSCUHMNNSA-N. The full InChI is InChI=1S/C18H22FN5O3/c19-4-1-9-27-18(26)24-7-5-23(6-8-24)14-10-15-13(2-3-16(20)25)11-21-17(15)22-12-14/h2-3,10-12H,1,4-9H2,(H2,20,25)(H,21,22)/b3-2+.
What are the key properties of 3-fluoropropyl 4-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate?
3-fluoropropyl 4-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate has a molecular weight of 375.40 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoropropyl 4-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 118267505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).