(E)-N-[3-(butylamino)prop-2-enylsulfonyl]-3-[5-(5-cyclopropylpyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide

C25H32N6O3S — CID 175263235

IUPAC(E)-N-[3-(butylamino)prop-2-enylsulfonyl]-3-[5-(5-cyclopropylpyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide
SMILESCCCCNC=CCS(=O)(=O)NC(=O)/C=C/c1c(C)nn(C)c1-n1ccc2cc(C3CC3)cnc21
InChIInChI=1S/C25H32N6O3S/c1-4-5-12-26-13-6-15-35(33,34)29-23(32)10-9-22-18(2)28-30(3)25(22)31-14-11-20-16-21(19-7-8-19)17-27-24(20)31/h6,9-11,13-14,16-17,19,26H,4-5,7-8,12,15H2,1-3H3,(H,29,32)/b10-9+,13-6?
InChIKeyVYVGNWVWKWWXDG-ARAVYZESSA-N
MW496.64 g/mol
LogP3.31
Rot. Bonds11

About (E)-N-[3-(butylamino)prop-2-enylsulfonyl]-3-[5-(5-cyclopropylpyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide

(E)-N-[3-(butylamino)prop-2-enylsulfonyl]-3-[5-(5-cyclopropylpyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide (PubChem CID 175263235) has the molecular formula C25H32N6O3S and a molecular weight of 496.64 g/mol. Its IUPAC name is (E)-N-[3-(butylamino)prop-2-enylsulfonyl]-3-[5-(5-cyclopropylpyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-(butylamino)prop-2-enylsulfonyl]-3-[5-(5-cyclopropylpyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide
PubChem CID175263235
Molecular FormulaC25H32N6O3S
Molecular Weight496.64 g/mol
Exact Mass496.23
IUPAC Name(E)-N-[3-(butylamino)prop-2-enylsulfonyl]-3-[5-(5-cyclopropylpyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide
SMILESCCCCNC=CCS(=O)(=O)NC(=O)/C=C/c1c(C)nn(C)c1-n1ccc2cc(C3CC3)cnc21
InChIInChI=1S/C25H32N6O3S/c1-4-5-12-26-13-6-15-35(33,34)29-23(32)10-9-22-18(2)28-30(3)25(22)31-14-11-20-16-21(19-7-8-19)17-27-24(20)31/h6,9-11,13-14,16-17,19,26H,4-5,7-8,12,15H2,1-3H3,(H,29,32)/b10-9+,13-6?
InChIKeyVYVGNWVWKWWXDG-ARAVYZESSA-N
XLogP3.31
TPSA110.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.64
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(butylamino)prop-2-enylsulfonyl]-3-[5-(5-cyclopropylpyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide?
The IUPAC name of (E)-N-[3-(butylamino)prop-2-enylsulfonyl]-3-[5-(5-cyclopropylpyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide (CID 175263235) is (E)-N-[3-(butylamino)prop-2-enylsulfonyl]-3-[5-(5-cyclopropylpyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[3-(butylamino)prop-2-enylsulfonyl]-3-[5-(5-cyclopropylpyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[3-(butylamino)prop-2-enylsulfonyl]-3-[5-(5-cyclopropylpyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide is CCCCNC=CCS(=O)(=O)NC(=O)/C=C/c1c(C)nn(C)c1-n1ccc2cc(C3CC3)cnc21.
What is the InChIKey of (E)-N-[3-(butylamino)prop-2-enylsulfonyl]-3-[5-(5-cyclopropylpyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide?
The InChIKey is VYVGNWVWKWWXDG-ARAVYZESSA-N. The full InChI is InChI=1S/C25H32N6O3S/c1-4-5-12-26-13-6-15-35(33,34)29-23(32)10-9-22-18(2)28-30(3)25(22)31-14-11-20-16-21(19-7-8-19)17-27-24(20)31/h6,9-11,13-14,16-17,19,26H,4-5,7-8,12,15H2,1-3H3,(H,29,32)/b10-9+,13-6?.
What are the key properties of (E)-N-[3-(butylamino)prop-2-enylsulfonyl]-3-[5-(5-cyclopropylpyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide?
(E)-N-[3-(butylamino)prop-2-enylsulfonyl]-3-[5-(5-cyclopropylpyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide has a molecular weight of 496.64 g/mol, XLogP of 3.31, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(butylamino)prop-2-enylsulfonyl]-3-[5-(5-cyclopropylpyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 175263235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).