1-[4-[3-(aminomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]-2-[(Z)-1,1,1-trifluorobut-2-en-2-yl]iminopropan-1-one

C26H31F3N8O — CID 88905255

IUPAC1-[4-[3-(aminomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]-2-[(Z)-1,1,1-trifluorobut-2-en-2-yl]iminopropan-1-one
SMILESC/C=C(\N=C(/C)C(=O)N1CCC(N2CC(CN)(n3cc(-c4ccnc5[nH]ccc45)cn3)C2)CC1)C(F)(F)F
InChIInChI=1S/C26H31F3N8O/c1-3-22(26(27,28)29)34-17(2)24(38)35-10-6-19(7-11-35)36-15-25(14-30,16-36)37-13-18(12-33-37)20-4-8-31-23-21(20)5-9-32-23/h3-5,8-9,12-13,19H,6-7,10-11,14-16,30H2,1-2H3,(H,31,32)/b22-3-,34-17+
InChIKeyFAJDXRDIQACEOZ-HMEXGJABSA-N
MW528.58 g/mol
LogP3.31
Rot. Bonds6

About 1-[4-[3-(aminomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]-2-[(Z)-1,1,1-trifluorobut-2-en-2-yl]iminopropan-1-one

1-[4-[3-(aminomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]-2-[(Z)-1,1,1-trifluorobut-2-en-2-yl]iminopropan-1-one (PubChem CID 88905255) has the molecular formula C26H31F3N8O and a molecular weight of 528.58 g/mol. Its IUPAC name is 1-[4-[3-(aminomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]-2-[(Z)-1,1,1-trifluorobut-2-en-2-yl]iminopropan-1-one.

Molecular Properties

Compound Name1-[4-[3-(aminomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]-2-[(Z)-1,1,1-trifluorobut-2-en-2-yl]iminopropan-1-one
PubChem CID88905255
Molecular FormulaC26H31F3N8O
Molecular Weight528.58 g/mol
Exact Mass528.26
IUPAC Name1-[4-[3-(aminomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]-2-[(Z)-1,1,1-trifluorobut-2-en-2-yl]iminopropan-1-one
SMILESC/C=C(\N=C(/C)C(=O)N1CCC(N2CC(CN)(n3cc(-c4ccnc5[nH]ccc45)cn3)C2)CC1)C(F)(F)F
InChIInChI=1S/C26H31F3N8O/c1-3-22(26(27,28)29)34-17(2)24(38)35-10-6-19(7-11-35)36-15-25(14-30,16-36)37-13-18(12-33-37)20-4-8-31-23-21(20)5-9-32-23/h3-5,8-9,12-13,19H,6-7,10-11,14-16,30H2,1-2H3,(H,31,32)/b22-3-,34-17+
InChIKeyFAJDXRDIQACEOZ-HMEXGJABSA-N
XLogP3.31
TPSA108.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.58
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[4-[3-(aminomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]-2-[(Z)-1,1,1-trifluorobut-2-en-2-yl]iminopropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(aminomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]-2-[(Z)-1,1,1-trifluorobut-2-en-2-yl]iminopropan-1-one?
The IUPAC name of 1-[4-[3-(aminomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]-2-[(Z)-1,1,1-trifluorobut-2-en-2-yl]iminopropan-1-one (CID 88905255) is 1-[4-[3-(aminomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]-2-[(Z)-1,1,1-trifluorobut-2-en-2-yl]iminopropan-1-one.
What is the SMILES notation for 1-[4-[3-(aminomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]-2-[(Z)-1,1,1-trifluorobut-2-en-2-yl]iminopropan-1-one?
The canonical SMILES for 1-[4-[3-(aminomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]-2-[(Z)-1,1,1-trifluorobut-2-en-2-yl]iminopropan-1-one is C/C=C(\N=C(/C)C(=O)N1CCC(N2CC(CN)(n3cc(-c4ccnc5[nH]ccc45)cn3)C2)CC1)C(F)(F)F.
What is the InChIKey of 1-[4-[3-(aminomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]-2-[(Z)-1,1,1-trifluorobut-2-en-2-yl]iminopropan-1-one?
The InChIKey is FAJDXRDIQACEOZ-HMEXGJABSA-N. The full InChI is InChI=1S/C26H31F3N8O/c1-3-22(26(27,28)29)34-17(2)24(38)35-10-6-19(7-11-35)36-15-25(14-30,16-36)37-13-18(12-33-37)20-4-8-31-23-21(20)5-9-32-23/h3-5,8-9,12-13,19H,6-7,10-11,14-16,30H2,1-2H3,(H,31,32)/b22-3-,34-17+.
What are the key properties of 1-[4-[3-(aminomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]-2-[(Z)-1,1,1-trifluorobut-2-en-2-yl]iminopropan-1-one?
1-[4-[3-(aminomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]-2-[(Z)-1,1,1-trifluorobut-2-en-2-yl]iminopropan-1-one has a molecular weight of 528.58 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(aminomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]-2-[(Z)-1,1,1-trifluorobut-2-en-2-yl]iminopropan-1-one is sourced from PubChem (CID 88905255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).