N-[3-fluoro-4-[7-(propanoylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]phenyl]-3-pyrrolidin-1-ylpropanamide

C29H30FN7O2S — CID 143550919

IUPACN-[3-fluoro-4-[7-(propanoylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]phenyl]-3-pyrrolidin-1-ylpropanamide
SMILESCCC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(NC(=O)CCN3CCCC3)cc1F)CC2
InChIInChI=1S/C29H30FN7O2S/c1-2-24(38)34-29-33-22-9-8-20-26(18-6-5-12-31-17-18)35-37(27(20)28(22)40-29)23-10-7-19(16-21(23)30)32-25(39)11-15-36-13-3-4-14-36/h5-7,10,12,16-17H,2-4,8-9,11,13-15H2,1H3,(H,32,39)(H,33,34,38)
InChIKeyPFHCTZVWISPYDJ-UHFFFAOYSA-N
MW559.67 g/mol
LogP5.07
Rot. Bonds8

About N-[3-fluoro-4-[7-(propanoylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]phenyl]-3-pyrrolidin-1-ylpropanamide

N-[3-fluoro-4-[7-(propanoylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]phenyl]-3-pyrrolidin-1-ylpropanamide (PubChem CID 143550919) has the molecular formula C29H30FN7O2S and a molecular weight of 559.67 g/mol. Its IUPAC name is N-[3-fluoro-4-[7-(propanoylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]phenyl]-3-pyrrolidin-1-ylpropanamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[7-(propanoylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]phenyl]-3-pyrrolidin-1-ylpropanamide
PubChem CID143550919
Molecular FormulaC29H30FN7O2S
Molecular Weight559.67 g/mol
Exact Mass559.22
IUPAC NameN-[3-fluoro-4-[7-(propanoylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]phenyl]-3-pyrrolidin-1-ylpropanamide
SMILESCCC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(NC(=O)CCN3CCCC3)cc1F)CC2
InChIInChI=1S/C29H30FN7O2S/c1-2-24(38)34-29-33-22-9-8-20-26(18-6-5-12-31-17-18)35-37(27(20)28(22)40-29)23-10-7-19(16-21(23)30)32-25(39)11-15-36-13-3-4-14-36/h5-7,10,12,16-17H,2-4,8-9,11,13-15H2,1H3,(H,32,39)(H,33,34,38)
InChIKeyPFHCTZVWISPYDJ-UHFFFAOYSA-N
XLogP5.07
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.67
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[7-(propanoylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]phenyl]-3-pyrrolidin-1-ylpropanamide?
The IUPAC name of N-[3-fluoro-4-[7-(propanoylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]phenyl]-3-pyrrolidin-1-ylpropanamide (CID 143550919) is N-[3-fluoro-4-[7-(propanoylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]phenyl]-3-pyrrolidin-1-ylpropanamide.
What is the SMILES notation for N-[3-fluoro-4-[7-(propanoylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]phenyl]-3-pyrrolidin-1-ylpropanamide?
The canonical SMILES for N-[3-fluoro-4-[7-(propanoylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]phenyl]-3-pyrrolidin-1-ylpropanamide is CCC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(NC(=O)CCN3CCCC3)cc1F)CC2.
What is the InChIKey of N-[3-fluoro-4-[7-(propanoylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]phenyl]-3-pyrrolidin-1-ylpropanamide?
The InChIKey is PFHCTZVWISPYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN7O2S/c1-2-24(38)34-29-33-22-9-8-20-26(18-6-5-12-31-17-18)35-37(27(20)28(22)40-29)23-10-7-19(16-21(23)30)32-25(39)11-15-36-13-3-4-14-36/h5-7,10,12,16-17H,2-4,8-9,11,13-15H2,1H3,(H,32,39)(H,33,34,38).
What are the key properties of N-[3-fluoro-4-[7-(propanoylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]phenyl]-3-pyrrolidin-1-ylpropanamide?
N-[3-fluoro-4-[7-(propanoylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]phenyl]-3-pyrrolidin-1-ylpropanamide has a molecular weight of 559.67 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[7-(propanoylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]phenyl]-3-pyrrolidin-1-ylpropanamide is sourced from PubChem (CID 143550919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).